NP-MRD: Showing NP-Card for sulforidazine (NP0192739)

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Record Information

Version

2.0

Created at

2022-09-04 10:01:23 UTC

Updated at

2022-09-04 10:01:23 UTC

NP-MRD ID

NP0192739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sulforidazine

Description

Sulforidazine, also known as imagotan or inofal, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. sulforidazine is found in Aspergillus fumigatus. Sulforidazine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09131211532D          

 27 30  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   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
    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434   -0.4125    0.0000 C   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    0.0000    0.0000 C   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 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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.7673    1.0697    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.2827    0.6462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -0.8197   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -2.2080   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -2.7182   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.6876   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.2872   -0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1350    0.4914    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    0.4342   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1890   -0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.6219   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    3.1864   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    4.5743   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    5.3915   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    4.8159   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    3.4684    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.8503    0.6599 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.0545    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.3500    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -1.0167    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.6324    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3776    0.7897 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8089   -4.0369   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -3.9544    1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -3.8296    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175   -0.9149    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    0.4675    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    1.4039    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    1.1057    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.7929    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.8079    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -0.1302   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -2.2471   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -2.9120   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -3.0556    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -3.5671   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -1.7200   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.9092    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    0.1907   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.4712    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -0.1059    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -0.5796   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.9322   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    2.6182   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    4.9859   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    6.4590   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    5.4840    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    0.8931    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -1.5868    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -5.0630   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -3.4320   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -3.9462   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.4736   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 27  2  0
 27 26  1  0
 26 21  2  0
 21 20  1  0
 20 19  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
  7  2  1  0
 27 10  1  0
 16 11  1  0
 19 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  6
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 26 53  1  0
 20 49  1  0
 19 48  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END


  Mrv0541 09131211532D          

 27 30  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   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
    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434   -0.4125    0.0000 C   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    0.0000    0.0000 C   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 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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0192739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
FLGCRGJDQJIJAW-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2S2

> <MOLECULAR_WEIGHT>
402.573

> <EXACT_MASS>
402.143569466

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44847057312073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.6813973099999995

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.690274629297956

> <JCHEM_PKA_STRONGEST_BASIC>
7.422921337844747

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
114.76729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulforidazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       0.770   0.206   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.770   2.874   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1   22                                                            
CONECT    2   27                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   13                                                       
CONECT    7    5   16                                                       
CONECT    8    3   18                                                       
CONECT    9    4   20                                                       
CONECT   10   11   17                                                       
CONECT   11   10   21                                                       
CONECT   12   14   16                                                       
CONECT   13    6   22                                                       
CONECT   14   12   23                                                       
CONECT   15   17   19                                                       
CONECT   16    7   12   22                                                  
CONECT   17   10   15   27                                                  
CONECT   18    8   20   23                                                  
CONECT   19   15   21   23                                                  
CONECT   20    9   18   26                                                  
CONECT   21   11   19   26                                                  
CONECT   22    1   13   16                                                  
CONECT   23   14   18   19                                                  
CONECT   24   27                                                            
CONECT   25   27                                                            
CONECT   26   20   21                                                       
CONECT   27    2   17   24   25                                             
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
Sulphoridazine	Generator
TPN-12SULFORIDAZINE	HMDB
Imagotan	HMDB
Inofal	HMDB
Psychoson	HMDB
Thioridazine-2-sulfone	HMDB
2-Methanesulphonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine	Generator
Sulforidazine	MeSH

Chemical Formula

C₂₁H₂₆N₂O₂S₂

Average Mass

402.5730 Da

Monoisotopic Mass

402.14357 Da

IUPAC Name

2-methanesulfonyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine

Traditional Name

sulforidazine

CAS Registry Number

Not Available

SMILES

CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)(=O)=O

InChI Identifier

InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChI Key

FLGCRGJDQJIJAW-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
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Piperidine
Benzenoid
Sulfone
Sulfonyl
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.32	ALOGPS
logP	3.68	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	7.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.77 m³·mol⁻¹	ChemAxon
Polarizability	44.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0042015

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulforidazine

METLIN ID

Not Available

PubChem Compound

31765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for sulforidazine (NP0192739)

MOL for NP0192739 (sulforidazine)

3D MOL for NP0192739 (sulforidazine)

3D SDF for NP0192739 (sulforidazine)

3D-SDF for NP0192739 (sulforidazine)

PDB for NP0192739 (sulforidazine)

3D PDB for NP0192739 (sulforidazine)

SMILES for NP0192739 (sulforidazine)

INCHI for NP0192739 (sulforidazine)

Structure for NP0192739 (sulforidazine)

3D Structure for NP0192739 (sulforidazine)