NP-MRD: Showing NP-Card for 3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid (NP0325104)

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Record Information

Version

2.0

Created at

2022-09-12 05:36:12 UTC

Updated at

2022-09-12 05:36:12 UTC

NP-MRD ID

NP0325104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid

Description

ZINC3305488 belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. 3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid is found in Phlomis aurea. Based on a literature review very few articles have been published on ZINC3305488.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207362D          

 37 40  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 24 37  2  0  0  0  0
 20 37  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.9629    0.4263   -0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -0.3941   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160   -0.0067   -0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    1.2787    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737    2.3432    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    3.5953    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050    3.8030    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8347    5.0122    1.4824 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2462    2.7088    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    1.4915    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -1.7892   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -2.4471   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -3.7571   -2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542   -4.3731   -2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -3.6611   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -2.3539   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.6385   -0.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.5984   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104   -2.2961   -2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.8788   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -0.2000    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    0.5078    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.5226    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.1488   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -0.1321   -1.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -0.5037   -0.6606 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.9148   -1.9515   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.4864   -1.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    0.5072    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0411    1.7379    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    2.4837    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    2.0154    2.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616    2.7435    3.9374 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    0.8033    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787    0.3063    4.2976 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    0.0625    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.8482   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8586   -0.7860   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.2818   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030    4.4342    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2687    2.9116    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175    0.6690    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7413   -1.9868   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -4.2825   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2631   -5.4037   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -4.1772   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.8910   -3.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -0.2039    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    1.0320    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.0870    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.1310   -2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    2.1100   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    3.4490    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.8988    2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -1.3599   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 24 37  2  0
 11 16  1  0
 10  4  1  0
 37 20  1  0
 36 29  1  0
 19 47  1  0
 15 46  1  0
 14 45  1  0
 13 44  1  0
 12 43  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  9 41  1  0
 10 42  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 30 52  1  0
 31 53  1  0
 36 54  1  0
 37 55  1  0
M  END


  Mrv1652309122207362D          

 37 40  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 24 37  2  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=NC1=CC=CC=C1C(=O)NC1=CC=C(F)C=C1)C1=CC=CC(NS(=O)(=O)C2=CC=C(F)C(F)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H18F3N3O4S/c27-17-8-10-18(11-9-17)30-26(34)21-6-1-2-7-24(21)31-25(33)16-4-3-5-19(14-16)32-37(35,36)20-12-13-22(28)23(29)15-20/h1-15,32H,(H,30,34)(H,31,33)

> <INCHI_KEY>
UQUXMBDAOCUYHF-UHFFFAOYSA-N

> <FORMULA>
C26H18F3N3O4S

> <MOLECULAR_WEIGHT>
525.5

> <EXACT_MASS>
525.097011735

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70189444252708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-difluorobenzenesulfonamido)-N-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzene-1-carboximidic acid

> <JCHEM_LOGP>
5.800243190666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.768920538970543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54308019794482

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7089410790598264

> <JCHEM_POLAR_SURFACE_AREA>
107.85999999999999

> <JCHEM_REFRACTIVITY>
135.36149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-difluorobenzenesulfonamido)-N-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       9.336 -13.090   0.000  0.00  0.00           F+0
HETATM    9  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   26  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM   34  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈F₃N₃O₄S

Average Mass

525.5000 Da

Monoisotopic Mass

525.09701 Da

IUPAC Name

3-(3,4-difluorobenzenesulfonamido)-N-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzene-1-carboximidic acid

Traditional Name

3-(3,4-difluorobenzenesulfonamido)-N-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NC1=CC=CC=C1C(=O)NC1=CC=C(F)C=C1)C1=CC=CC(NS(=O)(=O)C2=CC=C(F)C(F)=C2)=C1

InChI Identifier

InChI=1S/C26H18F3N3O4S/c27-17-8-10-18(11-9-17)30-26(34)21-6-1-2-7-24(21)31-25(33)16-4-3-5-19(14-16)32-37(35,36)20-12-13-22(28)23(29)15-20/h1-15,32H,(H,30,34)(H,31,33)

InChI Key

UQUXMBDAOCUYHF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phlomis aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Benzenesulfonamide
Sulfanilide
Benzamide
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoyl
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organohalogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organofluoride
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.8	ChemAxon
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1807320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2421196

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid (NP0325104)

MOL for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

3D MOL for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

3D SDF for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

3D-SDF for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

PDB for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

3D PDB for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

SMILES for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

INCHI for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

Structure for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)

3D Structure for NP0325104 (3-(3,4-difluorobenzenesulfonamido)-n-{2-[(4-fluorophenyl)carbamoyl]phenyl}benzenecarboximidic acid)