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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:13:46 UTC

Update Date

2021-09-26 23:15:35 UTC

HMDB ID

HMDB0258586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfisomidine

Description

Sulfaisodimidine, also known as sulphasomidine or solfisomidina, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Sulfaisodimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfisomidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfisomidine 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

HMDB0258586
     RDKit          3D
Sulfisomidine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.4488    1.9257   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.1201   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    1.5619    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.7448    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.1562    2.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.1463    2.6156 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1303    0.7161    3.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.1878    3.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.1332    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.7576    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    0.4964    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -0.6274   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.8443   -1.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.5080   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.2464    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.4038    0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.8181   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.1058   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.0569   -1.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    2.9908   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.7718   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    1.5476   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    2.5068    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.0858    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.6246    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.1954    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -1.6564   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -0.1916   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -2.3912   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9681    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.8639   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.7781   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.5671   -0.9266 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END


  Mrv1572004221605182D          

 19 20  0  0  0  0            999 V2000
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    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
   -2.1434    7.8375    0.0000 C   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
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    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
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
YZMCKZRAOLZXAZ-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O2S

> <MOLECULAR_WEIGHT>
278.33

> <EXACT_MASS>
278.083746881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.046866440499432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9113270486712229

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.123049051976725

> <JCHEM_PKA_STRONGEST_BASIC>
4.99758324242454

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
73.78429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
domian

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258586
     RDKit          3D
Sulfisomidine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.4488    1.9257   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.1201   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    1.5619    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.7448    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.1562    2.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.1463    2.6156 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1303    0.7161    3.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.1878    3.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.1332    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.7576    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    0.4964    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -0.6274   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.8443   -1.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.5080   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.2464    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.4038    0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.8181   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.1058   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.0569   -1.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    2.9908   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.7718   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    1.5476   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    2.5068    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.0858    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.6246    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.1954    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -1.6564   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -0.1916   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -2.3912   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9681    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.8639   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.7781   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.5671   -0.9266 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -5.335  13.860   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.001  11.550   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -2.874  10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.206  10.010   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.334  10.010   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   12                                                       
CONECT    8    1    7   14                                                  
CONECT    9    2   14   15                                                  
CONECT   10    3    4   13                                                  
CONECT   11    5    6   19                                                  
CONECT   12    7   15   16                                                  
CONECT   13   10                                                            
CONECT   14    8    9                                                       
CONECT   15    9   12                                                       
CONECT   16   12   19                                                       
CONECT   17   19                                                            
CONECT   18   19                                                            
CONECT   19   11   16   17   18                                             
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0258586
HETATM    1  C1  UNL     1      -4.449   1.926  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.315   1.120  -0.539  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.574   1.562   0.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.530   0.745   0.981  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.737   1.156   2.085  1.00  0.00           N  
HETATM    6  S1  UNL     1       0.535   0.146   2.616  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.130   0.716   3.882  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.071  -1.188   3.011  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.771  -0.133   1.446  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.816   0.758   1.310  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.785   0.496   0.372  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.727  -0.627  -0.423  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.776  -0.844  -1.389  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.694  -1.508  -0.287  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.716  -1.246   0.658  1.00  0.00           C  
HETATM   16  N3  UNL     1      -1.335  -0.404   0.324  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.067  -0.818  -0.722  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.808  -2.106  -1.417  1.00  0.00           C  
HETATM   19  N4  UNL     1      -3.067  -0.057  -1.164  1.00  0.00           N  
HETATM   20  H1  UNL     1      -4.372   2.991  -0.820  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.572   1.772  -2.171  1.00  0.00           H  
HETATM   22  H3  UNL     1      -5.380   1.548  -0.594  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.809   2.507   1.001  1.00  0.00           H  
HETATM   24  H5  UNL     1      -0.964   2.086   2.549  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.817   1.625   1.956  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.593   1.195   0.274  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.412  -1.656  -1.223  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.853  -0.192  -2.200  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.645  -2.391  -0.910  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.917  -1.968   0.738  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.533  -1.864  -2.478  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.678  -2.778  -1.408  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.928  -2.567  -0.927  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   19
CONECT    3    4   23
CONECT    4    5   16   16
CONECT    5    6   24
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   10   15
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   14
CONECT   13   27   28
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   31   32   33
END

HMDB0258586
     RDKit          3D
Sulfisomidine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.4488    1.9257   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    1.1201   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    1.5619    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    0.7448    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374    1.1562    2.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.1463    2.6156 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1303    0.7161    3.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.1878    3.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.1332    1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.7576    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    0.4964    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270   -0.6274   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762   -0.8443   -1.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.5080   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -1.2464    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.4038    0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.8181   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.1058   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.0569   -1.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    2.9908   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    1.7718   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    1.5476   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    2.5068    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    2.0858    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    1.6246    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.1954    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -1.6564   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -0.1916   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -2.3912   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9681    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -1.8639   -2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -2.7781   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.5671   -0.9266 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  4 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19  2  1  0
 15  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin	ChEBI
(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine	ChEBI
2,4-Dimethyl-6-sulfanilamidopyrimidine	ChEBI
2,6-Dimethyl-4-sulfanilamidopyrimidine	ChEBI
4-Sulfa-2,6-dimethylpyrimidine	ChEBI
4-Sulfanilamido-2,6-dimethylpyrimidine	ChEBI
6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	ChEBI
6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	ChEBI
6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine	ChEBI
6-Sulfanilamido-2,4-dimethylpyrimidine	ChEBI
N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide	ChEBI
Solfisomidina	ChEBI
Sulfaisodimidinum	ChEBI
Sulfasomidine	ChEBI
Sulphasomidine	ChEBI
(p-Aminobenzolsulphonyl)-4-amino-2,6-dimethylpyrimidin	Generator
(p-Aminobenzolsulphonyl)-4-amino-2,6-dimethylpyrimidine	Generator
2,4-Dimethyl-6-sulphanilamidopyrimidine	Generator
2,6-Dimethyl-4-sulphanilamidopyrimidine	Generator
4-Sulpha-2,6-dimethylpyrimidine	Generator
4-Sulphanilamido-2,6-dimethylpyrimidine	Generator
6-(4-Aminobenzenesulphonamido)-2,4-dimethylpyrimidine	Generator
6-(p-Aminobenzenesulphonamido)-2,4-dimethylpyrimidine	Generator
6-(p-Aminobenzenesulphonyl)amino-2,4-dimethylpyrimidine	Generator
6-Sulphanilamido-2,4-dimethylpyrimidine	Generator
N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulphanilamide	Generator
Sulphaisodimidinum	Generator
Sulphaisodimidine	Generator
Sulfaisodimidine	ChEBI
Sulphisomidine	Generator
Augensalbe, aristamid	MeSH
Elkosin	MeSH
Optima brand OF sulfisomidine	MeSH
Aristamid augentropfen	MeSH
Aristamid augensalbe	MeSH
Sulfisomidine sodium	MeSH
Augentropfen, aristamid	MeSH
Optima brand OF sulfisomidine sodium	MeSH
Sodium, sulfisomidine	MeSH

Chemical Formula

C₁₂H₁₄N₄O₂S

Average Molecular Weight

278.33

Monoisotopic Molecular Weight

278.083746881

IUPAC Name

4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

Traditional Name

domian

CAS Registry Number

Not Available

SMILES

CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1

InChI Identifier

InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

YZMCKZRAOLZXAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Pyrimidine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Primary amine
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:32166 )
pyrimidines (CHEBI:32166 )
sulfonamide antibiotic (CHEBI:32166 )

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	0.84	ALOGPS
logP	0.91	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.78 m³·mol⁻¹	ChemAxon
Polarizability	28.05 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]+	165.555	30932474
DeepCCS	[M-H]-	163.197	30932474
DeepCCS	[M-2H]-	196.083	30932474
DeepCCS	[M+Na]+	171.648	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.5	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	161.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfisomidine	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	4184.9	Standard polar	33892256
Sulfisomidine	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2645.6	Standard non polar	33892256
Sulfisomidine	CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2611.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfisomidine,1TMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2875.0	Semi standard non polar	33892256
Sulfisomidine,1TMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2542.5	Standard non polar	33892256
Sulfisomidine,1TMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	3794.1	Standard polar	33892256
Sulfisomidine,1TMS,isomer #2	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2647.5	Semi standard non polar	33892256
Sulfisomidine,1TMS,isomer #2	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2491.9	Standard non polar	33892256
Sulfisomidine,1TMS,isomer #2	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	3935.9	Standard polar	33892256
Sulfisomidine,2TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2665.9	Semi standard non polar	33892256
Sulfisomidine,2TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2635.0	Standard non polar	33892256
Sulfisomidine,2TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	3413.3	Standard polar	33892256
Sulfisomidine,2TMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2708.6	Semi standard non polar	33892256
Sulfisomidine,2TMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2631.8	Standard non polar	33892256
Sulfisomidine,2TMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	3536.4	Standard polar	33892256
Sulfisomidine,3TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2562.5	Semi standard non polar	33892256
Sulfisomidine,3TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2748.6	Standard non polar	33892256
Sulfisomidine,3TMS,isomer #1	CC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	3245.1	Standard polar	33892256
Sulfisomidine,1TBDMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3079.6	Semi standard non polar	33892256
Sulfisomidine,1TBDMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	2759.4	Standard non polar	33892256
Sulfisomidine,1TBDMS,isomer #1	CC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3802.5	Standard polar	33892256
Sulfisomidine,1TBDMS,isomer #2	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2886.4	Semi standard non polar	33892256
Sulfisomidine,1TBDMS,isomer #2	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2724.3	Standard non polar	33892256
Sulfisomidine,1TBDMS,isomer #2	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	3906.2	Standard polar	33892256
Sulfisomidine,2TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3100.9	Semi standard non polar	33892256
Sulfisomidine,2TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3077.0	Standard non polar	33892256
Sulfisomidine,2TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3494.5	Standard polar	33892256
Sulfisomidine,2TBDMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3147.0	Semi standard non polar	33892256
Sulfisomidine,2TBDMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3070.3	Standard non polar	33892256
Sulfisomidine,2TBDMS,isomer #2	CC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3543.7	Standard polar	33892256
Sulfisomidine,3TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3217.4	Semi standard non polar	33892256
Sulfisomidine,3TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3411.0	Standard non polar	33892256
Sulfisomidine,3TBDMS,isomer #1	CC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3410.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfisomidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5930000000-61156287a4d468952410	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfisomidine 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 - Sulfisomidine 10V, Positive-QTOF	splash10-004i-0690000000-a261500b1385d32087af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisomidine 20V, Positive-QTOF	splash10-0ab9-0910000000-64219f938c1cd4835c7b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisomidine 40V, Positive-QTOF	splash10-0ayl-9500000000-cc390d2ea855df202eb8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisomidine 10V, Negative-QTOF	splash10-004i-0190000000-839f912def8f9127767a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisomidine 20V, Negative-QTOF	splash10-00b9-2590000000-6a2316c13796547ddb0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisomidine 40V, Negative-QTOF	splash10-004l-9310000000-d9a17d28486d8f637955	2016-08-03	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

DB13283

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfisomidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

32166

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 Sulfisomidine (HMDB0258586)

MOL for HMDB0258586 (Sulfisomidine)

3D MOL for HMDB0258586 (Sulfisomidine)

3D SDF for HMDB0258586 (Sulfisomidine)

3D-SDF for HMDB0258586 (Sulfisomidine)

PDB for HMDB0258586 (Sulfisomidine)

3D PDB for HMDB0258586 (Sulfisomidine)

SMILES for HMDB0258586 (Sulfisomidine)

INCHI for HMDB0258586 (Sulfisomidine)

Structure for HMDB0258586 (Sulfisomidine)

3D Structure for HMDB0258586 (Sulfisomidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra