NP-MRD: Showing NP-Card for 2-(Ethylsulfonylmethyl)phenyl methylcarbamate (NP0337739)

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Record Information

Version

2.0

Created at

2024-09-11 12:10:12 UTC

Updated at

2024-09-11 12:10:12 UTC

NP-MRD ID

NP0337739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(Ethylsulfonylmethyl)phenyl methylcarbamate

Description

2-(Ethylsulfonylmethyl)phenyl methylcarbamate, also known as croneton sulfone or ethiofencarb-sulfone, belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. 2-(Ethylsulfonylmethyl)phenyl methylcarbamate is a very weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08271307372D          

 17 17  0  0  0  0            999 V2000
    1.6113    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -1.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.6965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
IOPTXXRNXCPJGO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.306

> <EXACT_MASS>
257.072178663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.70906545268035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.5820792703333337

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.45174277616131

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77049532858096

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
64.434

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  C   UNK     0       3.008   3.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.008   2.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.340   0.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.340  -1.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.674  -1.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.674  -3.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.340  -4.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993  -3.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.993  -1.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.327  -1.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.661  -1.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.661  -3.320   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -4.994  -1.010   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -6.328  -1.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.904   2.634   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       1.674   1.300   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       2.444  -0.034   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   16                                                       
CONECT    3    4   16                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    2    3   15   17                                             
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
2-(Ethylsulfonylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphonylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphonylmethyl)phenyl methylcarbamic acid	Generator
2-((Ethylsulfonyl)methyl)phenol methylcarbamate	HMDB
Croneton sulfone	HMDB
Ethiofencarb-sulfone	HMDB
Phenol, 2-((ethylsulfonyl)methyl)-, methylcarbamate	HMDB
1-{2-[(ethanesulfonyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphonyl)methyl]phenoxy}-N-methylmethanimidic acid	Generator

Chemical Formula

C₁₁H₁₅NO₄S

Average Mass

257.3060 Da

Monoisotopic Mass

257.07218 Da

IUPAC Name

2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

Traditional Name

2-[(ethanesulfonyl)methyl]phenyl N-methylcarbamate

CAS Registry Number

Not Available

SMILES

CCS(=O)(=O)CC1=C(OC(=O)NC)C=CC=C1

InChI Identifier

InChI=1S/C11H15NO4S/c1-3-17(14,15)8-9-6-4-5-7-10(9)16-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

IOPTXXRNXCPJGO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Phenoxy compound
Sulfone
Sulfonyl
Carbamic acid ester
Carbonic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	1.15	ALOGPS
logP	0.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.43 m³·mol⁻¹	ChemAxon
Polarizability	25.71 Å³	ChemAxon
Number of Rings	1	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

HMDB0040288

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020009

KNApSAcK ID

Not Available

Chemspider ID

106713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119490

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-(Ethylsulfonylmethyl)phenyl methylcarbamate (NP0337739)

MOL for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D MOL for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D SDF for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D-SDF for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

PDB for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D PDB for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

SMILES for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

INCHI for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

Structure for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)

3D Structure for NP0337739 (2-(Ethylsulfonylmethyl)phenyl methylcarbamate)