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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:57 UTC

Update Date

2021-09-26 23:15:34 UTC

HMDB ID

HMDB0258576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfametomidine

Description

Sulfametomidine 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 very few articles have been published on Sulfametomidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfametomidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfametomidine 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

HMDB0258576
     RDKit          3D
Sulfametomidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3560   -1.5018   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.4326   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.3931   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3297    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.6456    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.7258    2.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.3369    2.5841 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4718   -1.7309    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.0117    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.3882    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -1.4445    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.5228   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5153   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -0.5834   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.5326   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.6230    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.5842    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.5386    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    2.5893    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5609   -0.4428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.4208   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.5843   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -0.6012   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.1015    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.5324    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.2885    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -2.3554   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.0753   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.2471   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.3342   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4451    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.7046   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3297    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    3.5687    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  3  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
M  END

  Mrv1572004221603232D          

 20 21  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    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
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258576

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
QKLSCPPJEVXONT-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O3S

> <MOLECULAR_WEIGHT>
294.33

> <EXACT_MASS>
294.078661501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.9061519325289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.3882168166666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.184579623396715

> <JCHEM_PKA_STRONGEST_BASIC>
3.6562556917018934

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
75.9695

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethomidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258576
     RDKit          3D
Sulfametomidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3560   -1.5018   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.4326   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.3931   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3297    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.6456    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.7258    2.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.3369    2.5841 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4718   -1.7309    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.0117    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.3882    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -1.4445    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.5228   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5153   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -0.5834   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.5326   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.6230    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.5842    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.5386    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    2.5893    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5609   -0.4428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.4208   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.5843   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -0.6012   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.1015    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.5324    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.2885    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -2.3554   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.0753   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.2471   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.3342   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4451    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.7046   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3297    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    3.5687    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  3  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.127  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      -2.667  -1.540   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2   19                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7   11   12                                                       
CONECT    8    1   14   15                                                  
CONECT    9    3    4   13                                                  
CONECT   10    5    6   20                                                  
CONECT   11    7   14   16                                                  
CONECT   12    7   15   19                                                  
CONECT   13    9                                                            
CONECT   14    8   11                                                       
CONECT   15    8   12                                                       
CONECT   16   11   20                                                       
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19    2   12                                                       
CONECT   20   10   16   17   18                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0258576
HETATM    1  C1  UNL     1      -3.356  -1.502  -2.372  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.328  -1.433  -1.396  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.352  -0.393  -0.478  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.337  -0.330   0.481  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.246   0.646   1.442  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.241   0.726   2.440  1.00  0.00           N  
HETATM    7  S1  UNL     1       1.060  -0.337   2.584  1.00  0.00           S  
HETATM    8  O2  UNL     1       0.472  -1.731   2.784  1.00  0.00           O  
HETATM    9  O3  UNL     1       1.833  -0.012   3.855  1.00  0.00           O  
HETATM   10  C5  UNL     1       2.173  -0.388   1.264  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.163  -1.444   0.398  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.039  -1.523  -0.682  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.950  -0.515  -0.900  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.844  -0.583  -1.992  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.944   0.533  -0.022  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.095   0.623   1.037  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.245   1.584   1.404  1.00  0.00           N  
HETATM   18  C11 UNL     1      -3.219   1.539   0.498  1.00  0.00           C  
HETATM   19  C12 UNL     1      -4.263   2.589   0.521  1.00  0.00           C  
HETATM   20  N4  UNL     1      -3.283   0.561  -0.443  1.00  0.00           N  
HETATM   21  H1  UNL     1      -3.159  -2.421  -2.969  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.317  -1.584  -1.799  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.371  -0.601  -3.016  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.589  -1.102   0.472  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.366   1.532   3.121  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.465  -2.289   0.513  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.038  -2.355  -1.373  1.00  0.00           H  
HETATM   28  H8  UNL     1       5.670   0.075  -2.024  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.736  -1.247  -2.771  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.657   1.334  -0.181  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.072   1.445   1.746  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.652   2.705  -0.510  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.075   2.330   1.225  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.812   3.569   0.810  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   24
CONECT    5    6   17   17
CONECT    6    7   25
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   15
CONECT   14   28   29
CONECT   15   16   16   30
CONECT   16   31
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   32   33   34
END

HMDB0258576
     RDKit          3D
Sulfametomidine
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.3560   -1.5018   -2.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.4326   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.3931   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3297    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    0.6456    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.7258    2.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -0.3369    2.5841 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4718   -1.7309    2.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.0117    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -0.3882    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -1.4445    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -1.5228   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.5153   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   -0.5834   -1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440    0.5326   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.6230    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    1.5842    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.5386    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    2.5893    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5609   -0.4428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -2.4208   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.5843   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714   -0.6012   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -1.1015    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.5324    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.2885    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -2.3554   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.0753   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.2471   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.3342   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725    1.4451    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6521    2.7046   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    2.3297    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    3.5687    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  3  1  0
 16 10  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 19 33  1  0
 19 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphametomidine	Generator
4-Sulfanilamido-2-methyl-6-methoxypyrimidine	MeSH
Sulfamethomidine	MeSH

Chemical Formula

C₁₂H₁₄N₄O₃S

Average Molecular Weight

294.33

Monoisotopic Molecular Weight

294.078661501

IUPAC Name

4-amino-N-(6-methoxy-2-methylpyrimidin-4-yl)benzene-1-sulfonamide

Traditional Name

sulfamethomidine

CAS Registry Number

Not Available

SMILES

COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

InChI Identifier

InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

QKLSCPPJEVXONT-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
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258576)

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	0.92	ALOGPS
logP	1.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.97 m³·mol⁻¹	ChemAxon
Polarizability	28.91 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]+	172.159	30932474
DeepCCS	[M-H]-	169.801	30932474
DeepCCS	[M-2H]-	202.688	30932474
DeepCCS	[M+Na]+	178.252	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	164.1	32859911
AllCCS	[M+NH4]+	170.7	32859911
AllCCS	[M+Na]+	171.7	32859911
AllCCS	[M-H]-	164.6	32859911
AllCCS	[M+Na-2H]-	164.6	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfametomidine	COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	4376.7	Standard polar	33892256
Sulfametomidine	COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	2757.3	Standard non polar	33892256
Sulfametomidine	COC1=NC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1	2692.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfametomidine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	3015.9	Semi standard non polar	33892256
Sulfametomidine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2680.1	Standard non polar	33892256
Sulfametomidine,1TMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	4094.7	Standard polar	33892256
Sulfametomidine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2739.9	Semi standard non polar	33892256
Sulfametomidine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2618.6	Standard non polar	33892256
Sulfametomidine,1TMS,isomer #2	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	4221.1	Standard polar	33892256
Sulfametomidine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2784.5	Semi standard non polar	33892256
Sulfametomidine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	2752.4	Standard non polar	33892256
Sulfametomidine,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NC(C)=N1	3671.8	Standard polar	33892256
Sulfametomidine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2767.6	Semi standard non polar	33892256
Sulfametomidine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	2759.9	Standard non polar	33892256
Sulfametomidine,2TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NC(C)=N1	3807.2	Standard polar	33892256
Sulfametomidine,3TMS,isomer #1	COC1=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	2671.4	Semi standard non polar	33892256
Sulfametomidine,3TMS,isomer #1	COC1=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	2858.3	Standard non polar	33892256
Sulfametomidine,3TMS,isomer #1	COC1=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	3465.9	Standard polar	33892256
Sulfametomidine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	3197.4	Semi standard non polar	33892256
Sulfametomidine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	2901.7	Standard non polar	33892256
Sulfametomidine,1TBDMS,isomer #1	COC1=CC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NC(C)=N1	4083.9	Standard polar	33892256
Sulfametomidine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2973.6	Semi standard non polar	33892256
Sulfametomidine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	2847.9	Standard non polar	33892256
Sulfametomidine,1TBDMS,isomer #2	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1	4189.8	Standard polar	33892256
Sulfametomidine,2TBDMS,isomer #1	COC1=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	3190.8	Semi standard non polar	33892256
Sulfametomidine,2TBDMS,isomer #1	COC1=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	3197.9	Standard non polar	33892256
Sulfametomidine,2TBDMS,isomer #1	COC1=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	3715.8	Standard polar	33892256
Sulfametomidine,2TBDMS,isomer #2	COC1=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	3238.2	Semi standard non polar	33892256
Sulfametomidine,2TBDMS,isomer #2	COC1=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	3193.5	Standard non polar	33892256
Sulfametomidine,2TBDMS,isomer #2	COC1=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	3779.3	Standard polar	33892256
Sulfametomidine,3TBDMS,isomer #1	COC1=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	3329.2	Semi standard non polar	33892256
Sulfametomidine,3TBDMS,isomer #1	COC1=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	3513.4	Standard non polar	33892256
Sulfametomidine,3TBDMS,isomer #1	COC1=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	3599.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfametomidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-5940000000-ae0daf4bc672da711e72	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfametomidine 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 - Sulfametomidine 10V, Negative-QTOF	splash10-0006-0090000000-89cbe021bd99c9355f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametomidine 20V, Negative-QTOF	splash10-01ox-1190000000-d59574e078837918ec47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametomidine 40V, Negative-QTOF	splash10-0abc-9500000000-a1ec247f20c5f5f56d8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametomidine 10V, Positive-QTOF	splash10-0002-0290000000-1fa00322dccd504f75a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametomidine 20V, Positive-QTOF	splash10-0a4i-0930000000-8c1128a6014b4a37bab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfametomidine 40V, Positive-QTOF	splash10-0694-9410000000-a2a34b825a488600caa7	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

DB13485

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfametomidine

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 Sulfametomidine (HMDB0258576)

MOL for HMDB0258576 (Sulfametomidine)

3D MOL for HMDB0258576 (Sulfametomidine)

3D SDF for HMDB0258576 (Sulfametomidine)

3D-SDF for HMDB0258576 (Sulfametomidine)

PDB for HMDB0258576 (Sulfametomidine)

3D PDB for HMDB0258576 (Sulfametomidine)

SMILES for HMDB0258576 (Sulfametomidine)

INCHI for HMDB0258576 (Sulfametomidine)

Structure for HMDB0258576 (Sulfametomidine)

3D Structure for HMDB0258576 (Sulfametomidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra