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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:16:59 UTC

Update Date

2021-09-26 22:55:11 UTC

HMDB ID

HMDB0246250

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea

Description

N-(4-chlorophenyl)-N'-(4-methylbenzenesulfonyl)carbamimidic acid 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 N-(4-chlorophenyl)-N'-(4-methylbenzenesulfonyl)carbamimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246250
     RDKit          3D
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea
 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.2022    1.3518    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    0.5904    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.1763   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.5278   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.8467   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.7360   -0.6230 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3587   -2.5470   -1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.6300    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.6272   -0.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.7252   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6744    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.1944   -0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.2489   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.2382   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.3133   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    0.4090    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.4690    1.3368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.5686    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.6343    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.4209    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.2823    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042    0.7459    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417    1.6478   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069    2.2855    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    0.4068   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.8418   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    0.1673   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    0.9890   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.9556   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    2.0693   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.2897    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.4186    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.6481    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.5957    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END


  Mrv1652309112101172D          

 21 22  0  0  0  0            999 V2000
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246250

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN2O3S/c1-10-2-8-13(9-3-10)21(19,20)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H2,16,17,18)

> <INCHI_KEY>
YOIDHZBOHMNTNP-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN2O3S

> <MOLECULAR_WEIGHT>
324.78

> <EXACT_MASS>
324.0335412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.397247900381817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-3-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.5930499346666664

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.182206518618372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.601511346685161

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
82.75959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorophenyl)-3-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246250
     RDKit          3D
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea
 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.2022    1.3518    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    0.5904    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.1763   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.5278   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.8467   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.7360   -0.6230 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3587   -2.5470   -1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.6300    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.6272   -0.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.7252   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6744    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.1944   -0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.2489   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.2382   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.3133   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    0.4090    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.4690    1.3368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.5686    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.6343    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.4209    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.2823    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042    0.7459    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417    1.6478   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069    2.2855    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    0.4068   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.8418   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    0.1673   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    0.9890   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.9556   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    2.0693   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.2897    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.4186    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.6481    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.5957    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END

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       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       6.668 -10.010   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.128 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.208 -10.010   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -0.000 -16.940   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0246250
HETATM    1  C1  UNL     1      -6.202   1.352   0.474  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.959   0.590   0.187  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.659   0.176  -1.103  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.493  -0.528  -1.320  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.600  -0.847  -0.317  1.00  0.00           C  
HETATM    6  S1  UNL     1      -1.137  -1.736  -0.623  1.00  0.00           S  
HETATM    7  O1  UNL     1      -1.359  -2.547  -1.889  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.759  -2.630   0.518  1.00  0.00           O  
HETATM    9  N1  UNL     1       0.124  -0.627  -0.960  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.422  -0.725  -0.378  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.594  -1.674   0.402  1.00  0.00           O  
HETATM   12  N2  UNL     1       2.438   0.194  -0.669  1.00  0.00           N  
HETATM   13  C7  UNL     1       3.743   0.249  -0.197  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.638   1.238  -0.647  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.935   1.313  -0.194  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.408   0.409   0.730  1.00  0.00           C  
HETATM   17 CL1  UNL     1       8.056   0.469   1.337  1.00  0.00          CL  
HETATM   18  C11 UNL     1       5.560  -0.569   1.189  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.237  -0.634   0.717  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.922  -0.421   0.968  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.087   0.282   1.182  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.804   0.746   1.187  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.742   1.648  -0.427  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.907   2.286   1.000  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.331   0.407  -1.911  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.277  -0.842  -2.331  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.035   0.167  -1.618  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.177   0.989  -1.367  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.290   1.956  -1.369  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.633   2.069  -0.532  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.919  -1.290   1.918  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.647  -1.419   1.123  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.254  -0.648   1.777  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.296   0.596   2.215  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   21
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   20
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   28
CONECT   13   14   14   19
CONECT   14   15   29
CONECT   15   16   16   30
CONECT   16   17   18
CONECT   18   19   19   31
CONECT   19   32
CONECT   20   21   21   33
CONECT   21   34
END

HMDB0246250
     RDKit          3D
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea
 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.2022    1.3518    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587    0.5904    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    0.1763   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.5278   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.8467   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.7360   -0.6230 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3587   -2.5470   -1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -2.6300    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.6272   -0.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.7252   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.6744    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.1944   -0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.2489   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    1.2382   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.3133   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    0.4090    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    0.4690    1.3368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -0.5686    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -0.6343    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.4209    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.2823    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042    0.7459    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7417    1.6478   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9069    2.2855    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    0.4068   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.8418   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    0.1673   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    0.9890   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    1.9556   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    2.0693   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9189   -1.2897    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.4186    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -0.6481    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.5957    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-Chlorophenyl)-n'-(4-methylbenzenesulfonyl)carbamimidate	Generator
N-(4-Chlorophenyl)-n'-(4-methylbenzenesulphonyl)carbamimidate	Generator
N-(4-Chlorophenyl)-n'-(4-methylbenzenesulphonyl)carbamimidic acid	Generator
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulphonyl)urea	Generator
MPCU	MeSH
N-(4-Methylphenylsulfonyl)-n'-(4-chlorophenyl)urea	MeSH

Chemical Formula

C₁₄H₁₃ClN₂O₃S

Average Molecular Weight

324.78

Monoisotopic Molecular Weight

324.0335412

IUPAC Name

1-(4-chlorophenyl)-3-(4-methylbenzenesulfonyl)urea

Traditional Name

1-(4-chlorophenyl)-3-(4-methylbenzenesulfonyl)urea

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H13ClN2O3S/c1-10-2-8-13(9-3-10)21(19,20)17-14(18)16-12-6-4-11(15)5-7-12/h2-9H,1H3,(H2,16,17,18)

InChI Key

YOIDHZBOHMNTNP-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Tosyl compound
N-phenylurea
Benzenesulfonyl group
Chlorobenzene
Halobenzene
Toluene
Sulfonylurea
Aryl chloride
Aryl halide
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Carbonic acid derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.68	ALOGPS
logP	3.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.27 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.76 m³·mol⁻¹	ChemAxon
Polarizability	31.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.821	30932474
DeepCCS	[M-H]-	170.463	30932474
DeepCCS	[M-2H]-	204.154	30932474
DeepCCS	[M+Na]+	179.381	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	175.0	32859911
AllCCS	[M+Na]+	175.9	32859911
AllCCS	[M-H]-	168.1	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(Cl)C=C1	4232.9	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(Cl)C=C1	2068.8	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(Cl)C=C1	2823.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	2762.3	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	2651.2	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	3866.4	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	2655.7	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	2689.0	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)C=C1	3629.5	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2589.8	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	2804.0	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3433.5	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3045.3	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	2869.2	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)NC2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3838.0	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	2958.3	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	2921.6	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NC(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3635.6	Standard polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3168.2	Semi standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3260.5	Standard non polar	33892256
1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(C(=O)N(C2=CC=C(Cl)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3482.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9801000000-96e8800e17f654db4211	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 10V, Positive-QTOF	splash10-004l-4509000000-aeeb410c0c41c38ef36b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 20V, Positive-QTOF	splash10-0006-9200000000-773e56d8dfb76363c532	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 40V, Positive-QTOF	splash10-0006-9100000000-a167265d73607b601bf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 10V, Negative-QTOF	splash10-00di-0109000000-6cbd636a079184049f6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 20V, Negative-QTOF	splash10-00di-3709000000-20b3f82ccf90c05d3f8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea 40V, Negative-QTOF	splash10-004i-2900000000-73cc95ac035f6709c562	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

141222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea (HMDB0246250)

MOL for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

3D MOL for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

3D SDF for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

3D-SDF for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

PDB for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

3D PDB for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

SMILES for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

INCHI for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

Structure for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

3D Structure for HMDB0246250 (1-(4-Chlorophenyl)-3-((4-methylphenyl)sulfonyl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra