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Showing metabocard for Benzenesulfonamide, 4-cyano-N-ethyl- (HMDB0247357)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:21:52 UTC
Update Date2021-09-26 22:57:00 UTC
HMDB IDHMDB0247357
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzenesulfonamide, 4-cyano-N-ethyl-
DescriptionBenzenesulfonamide, 4-cyano-N-ethyl-, also known as AD(11) or N-ethyl-4-cyanobenzenesulfonamide, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on Benzenesulfonamide, 4-cyano-N-ethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonamide, 4-cyano-n-ethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonamide, 4-cyano-N-ethyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

  Mrv1652309112102222D          

 14 14  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
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3D MOL for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

HMDB0247357
     RDKit          3D
Benzenesulfonamide, 4-cyano-N-ethyl-
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.8520    0.4615    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -0.6557   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8895    0.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    0.3312    0.4663 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.8791    0.7595    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    1.6071   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.1333    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.1306   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.1761   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -0.0927   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.1441   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.1654   -0.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.1964   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.1938    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    0.3543    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    0.8839    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    1.2900   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.7113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -1.5611    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.8360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.9468   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -2.1729   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    2.0719   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    2.1994    0.3098 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

  Mrv1652309112102222D          

 14 14  0  0  0  0            999 V2000
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247357

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNS(=O)(=O)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2S/c1-2-11-14(12,13)9-5-3-8(7-10)4-6-9/h3-6,11H,2H2,1H3

> <INCHI_KEY>
CBGXSOAPJLPXIB-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O2S

> <MOLECULAR_WEIGHT>
210.25

> <EXACT_MASS>
210.046298744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69148432181818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyano-N-ethylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.0158567943333334

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.990622821535998

> <JCHEM_POLAR_SURFACE_AREA>
69.96000000000001

> <JCHEM_REFRACTIVITY>
53.582800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-cyano-N-ethylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

HMDB0247357
     RDKit          3D
Benzenesulfonamide, 4-cyano-N-ethyl-
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.8520    0.4615    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -0.6557   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8895    0.4777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    0.3312    0.4663 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.8791    0.7595    1.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    1.6071   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.1333    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -1.1306   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.1761   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -0.0927   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.1441   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -0.1654   -0.8053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.1964   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.1938    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883    0.3543    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    0.8839    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    1.2900   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.7113   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -1.5611    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.8360    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -1.9468   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -2.1729   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    2.0719   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    2.1994    0.3098 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  3  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

COMPND    HMDB0247357
HETATM    1  C1  UNL     1      -3.852   0.461   0.398  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.079  -0.656  -0.344  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.986  -0.890   0.478  1.00  0.00           N  
HETATM    4  S1  UNL     1      -0.839   0.331   0.466  1.00  0.00           S  
HETATM    5  O1  UNL     1      -0.879   0.759   1.997  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.373   1.607  -0.195  1.00  0.00           O  
HETATM    7  C3  UNL     1       0.765   0.133   0.077  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.327  -1.131  -0.117  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.690  -1.176  -0.389  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.485  -0.093  -0.496  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.895  -0.144  -0.707  1.00  0.00           C  
HETATM   12  N2  UNL     1       6.055  -0.165  -0.805  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.930   1.196  -0.278  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.615   1.194   0.023  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.788   0.354   0.706  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.157   0.884   1.212  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.820   1.290  -0.438  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.241  -0.711  -1.342  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.821  -1.561   0.094  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.475  -1.836   0.112  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.682  -1.947  -0.181  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.148  -2.173  -0.493  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.530   2.072  -0.262  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.190   2.199   0.310  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   14
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12   12   12
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

CCNS(=O)(=O)C1=CC=C(C=C1)C#N
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INCHI for HMDB0247357 (Benzenesulfonamide, 4-cyano-N-ethyl-)

InChI=1S/C9H10N2O2S/c1-2-11-14(12,13)9-5-3-8(7-10)4-6-9/h3-6,11H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AD(11)HMDB
N-Ethyl-4-cyanobenzenesulfonamideHMDB
AD-11HMDB
AD 11MeSH
Chemical FormulaC9H10N2O2S
Average Molecular Weight210.25
Monoisotopic Molecular Weight210.046298744
IUPAC Name4-cyano-N-ethylbenzene-1-sulfonamide
Traditional Name4-cyano-N-ethylbenzenesulfonamide
CAS Registry NumberNot Available
SMILES
CCNS(=O)(=O)C1=CC=C(C=C1)C#N
InChI Identifier
InChI=1S/C9H10N2O2S/c1-2-11-14(12,13)9-5-3-8(7-10)4-6-9/h3-6,11H,2H2,1H3
InChI KeyCBGXSOAPJLPXIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Benzonitrile
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Nitrile
  • Carbonitrile
  • Cyanide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2342729
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3086006
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]