Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:46 UTC

Update Date

2021-09-26 23:15:34 UTC

HMDB ID

HMDB0258574

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfameter

Description

Sulfameter, also known as sulfamethoxine or sulla, 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 Sulfameter. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfameter is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfameter 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

HMDB0258574
     RDKit          3D
Sulfameter
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0737    1.7242   -3.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    2.6255   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.1597   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.9934    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.5373    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.2378    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.7942    2.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.8231    2.9819 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2614   -1.1058    4.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.7550    2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.2027    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.8034    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -2.1222   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -1.8102   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -2.1201   -0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -1.1980    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.8909    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.4239    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.8504   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.3529   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.8236   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    2.1415   -3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    4.0341    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.4883    3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -2.0819    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.6011   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -1.5996   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -2.8541   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.9661    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.4231    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.1702   -1.4957 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
M  END


  Mrv1572004221603232D          

 19 20  0  0  0  0            999 V2000
   -0.7145    7.0125    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258574

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
GPTONYMQFTZPKC-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O3S

> <MOLECULAR_WEIGHT>
280.3

> <EXACT_MASS>
280.063011436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.238214075487782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.22958954233333378

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.056920961685731

> <JCHEM_PKA_STRONGEST_BASIC>
1.977163645647217

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
70.66409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kiron

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258574
     RDKit          3D
Sulfameter
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0737    1.7242   -3.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    2.6255   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.1597   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.9934    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.5373    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.2378    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.7942    2.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.8231    2.9819 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2614   -1.1058    4.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.7550    2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.2027    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.8034    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -2.1222   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -1.8102   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -2.1201   -0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -1.1980    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.8909    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.4239    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.8504   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.3529   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.8236   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    2.1415   -3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    4.0341    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.4883    3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -2.0819    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.6011   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -1.5996   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -2.8541   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.9661    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.4231    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.1702   -1.4957 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  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      -1.334  13.090   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       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001  13.090   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.335  10.780   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       3.795   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.875   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       5.335   9.240   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    9   13                                                       
CONECT    7    9   14                                                       
CONECT    8    2    3   12                                                  
CONECT    9    6    7   18                                                  
CONECT   10    4    5   19                                                  
CONECT   11   13   14   15                                                  
CONECT   12    8                                                            
CONECT   13    6   11                                                       
CONECT   14    7   11                                                       
CONECT   15   11   19                                                       
CONECT   16   19                                                            
CONECT   17   19                                                            
CONECT   18    1    9                                                       
CONECT   19   10   15   16   17                                             
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0258574
HETATM    1  C1  UNL     1       3.074   1.724  -3.096  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.904   2.626  -2.033  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.355   2.160  -0.850  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.162   2.993   0.232  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.628   2.537   1.379  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.250   1.238   1.542  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.697   0.794   2.757  1.00  0.00           N  
HETATM    8  S1  UNL     1       0.216  -0.823   2.982  1.00  0.00           S  
HETATM    9  O2  UNL     1      -0.261  -1.106   4.366  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.370  -1.755   2.693  1.00  0.00           O  
HETATM   11  C5  UNL     1      -1.052  -1.203   1.834  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.747  -1.803   0.646  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.715  -2.122  -0.307  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.026  -1.810  -0.019  1.00  0.00           C  
HETATM   15  N3  UNL     1      -4.040  -2.120  -0.967  1.00  0.00           N  
HETATM   16  C9  UNL     1      -3.347  -1.198   1.189  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.380  -0.891   2.116  1.00  0.00           C  
HETATM   18  N4  UNL     1       1.436   0.424   0.494  1.00  0.00           N  
HETATM   19  C11 UNL     1       1.966   0.850  -0.664  1.00  0.00           C  
HETATM   20  H1  UNL     1       2.099   1.353  -3.466  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.623   0.824  -2.692  1.00  0.00           H  
HETATM   22  H3  UNL     1       3.695   2.142  -3.917  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.454   4.034   0.131  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.585   1.488   3.532  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.266  -2.082   0.358  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.457  -2.601  -1.250  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.064  -1.600  -1.869  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.746  -2.854  -0.763  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.405  -0.966   1.378  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.642  -0.423   3.035  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.105   0.170  -1.496  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6
CONECT    6    7   18
CONECT    7    8   24
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   17
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   16
CONECT   15   27   28
CONECT   16   17   17   29
CONECT   17   30
CONECT   18   19   19
CONECT   19   31
END

HMDB0258574
     RDKit          3D
Sulfameter
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0737    1.7242   -3.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    2.6255   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.1597   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.9934    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.5373    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    1.2378    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.7942    2.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.8231    2.9819 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2614   -1.1058    4.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.7550    2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.2027    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -1.8034    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -2.1222   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -1.8102   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -2.1201   -0.9673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467   -1.1980    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.8909    2.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.4239    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.8504   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.3529   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.8236   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    2.1415   -3.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    4.0341    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    1.4883    3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -2.0819    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.6011   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -1.5996   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -2.8541   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051   -0.9661    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -0.4231    3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    0.1702   -1.4957 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine	ChEBI
2-Sulfanilamido-5-methoxypyrimidin	ChEBI
2-Sulfanilamido-5-methoxypyrimidine	ChEBI
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide	ChEBI
5-Methoxy-2-sulfanilamidopyrimidine	ChEBI
5-Methoxysulfadiazine	ChEBI
N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide	ChEBI
Solfametossidiazina	ChEBI
Sulfa-5-methoxypyrimidine	ChEBI
Sulfamethoxidiazine	ChEBI
Sulfamethoxine	ChEBI
Sulfamethoxypyrimidine	ChEBI
Sulfametoxidiazina	ChEBI
Sulfametoxydiazine	ChEBI
Sulfametoxydiazinum	ChEBI
Sulphameter	ChEBI
Sulphamethoxydiazine	ChEBI
Sulla	Kegg
2-(4-Aminobenzenesulphonamido)-5-methoxypyrimidine	Generator
2-Sulphanilamido-5-methoxypyrimidin	Generator
2-Sulphanilamido-5-methoxypyrimidine	Generator
4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulphonamide	Generator
5-Methoxy-2-sulphanilamidopyrimidine	Generator
5-Methoxysulphadiazine	Generator
N(1)-(5-Methoxy-2-pyrimidinyl)sulphanilamide	Generator
Sulpha-5-methoxypyrimidine	Generator
Sulphamethoxidiazine	Generator
Sulphamethoxine	Generator
Sulphamethoxypyrimidine	Generator
Sulphametoxidiazina	Generator
Sulphametoxydiazine	Generator
Sulphametoxydiazinum	Generator
Sulfamethoxydiazine	Generator
Sulfameter	ChEBI
4-amino-N-(5-Methoxypyrimidin-2-yl)benzenesulphonamide	Generator
Sulfametin	MeSH
Sulfametoxidine	MeSH
Sulfametorinum	MeSH
Sulfamethoxydine	MeSH

Chemical Formula

C₁₁H₁₂N₄O₃S

Average Molecular Weight

280.3

Monoisotopic Molecular Weight

280.063011436

IUPAC Name

4-amino-N-(5-methoxypyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

kiron

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

GPTONYMQFTZPKC-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Ether
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

sulfonamide (CHEBI:53727 )
pyrimidines (CHEBI:53727 )
sulfonamide antibiotic (CHEBI:53727 )

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	0.53	ALOGPS
logP	0.23	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	1.98	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	70.66 m³·mol⁻¹	ChemAxon
Polarizability	26.24 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]+	165.85	30932474
DeepCCS	[M-H]-	163.492	30932474
DeepCCS	[M-2H]-	196.378	30932474
DeepCCS	[M+Na]+	171.943	30932474
AllCCS	[M+H]+	164.1	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.5	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfameter	COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1	4345.0	Standard polar	33892256
Sulfameter	COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1	2766.8	Standard non polar	33892256
Sulfameter	COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1	2755.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfameter,1TMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	3043.2	Semi standard non polar	33892256
Sulfameter,1TMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	2662.2	Standard non polar	33892256
Sulfameter,1TMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	4046.1	Standard polar	33892256
Sulfameter,1TMS,isomer #2	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	2727.6	Semi standard non polar	33892256
Sulfameter,1TMS,isomer #2	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	2585.5	Standard non polar	33892256
Sulfameter,1TMS,isomer #2	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	4176.9	Standard polar	33892256
Sulfameter,2TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	2796.3	Semi standard non polar	33892256
Sulfameter,2TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	2708.6	Standard non polar	33892256
Sulfameter,2TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=C1	3682.7	Standard polar	33892256
Sulfameter,2TMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	2763.9	Semi standard non polar	33892256
Sulfameter,2TMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	2709.5	Standard non polar	33892256
Sulfameter,2TMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	3801.4	Standard polar	33892256
Sulfameter,3TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	2642.5	Semi standard non polar	33892256
Sulfameter,3TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	2800.6	Standard non polar	33892256
Sulfameter,3TMS,isomer #1	COC1=CN=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=C1	3495.2	Standard polar	33892256
Sulfameter,1TBDMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	3291.8	Semi standard non polar	33892256
Sulfameter,1TBDMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	2886.9	Standard non polar	33892256
Sulfameter,1TBDMS,isomer #1	COC1=CN=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	4054.7	Standard polar	33892256
Sulfameter,1TBDMS,isomer #2	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	3011.5	Semi standard non polar	33892256
Sulfameter,1TBDMS,isomer #2	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	2805.1	Standard non polar	33892256
Sulfameter,1TBDMS,isomer #2	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=C1	4141.7	Standard polar	33892256
Sulfameter,2TBDMS,isomer #1	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	3279.6	Semi standard non polar	33892256
Sulfameter,2TBDMS,isomer #1	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	3152.0	Standard non polar	33892256
Sulfameter,2TBDMS,isomer #1	COC1=CN=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=C1	3722.3	Standard polar	33892256
Sulfameter,2TBDMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C1	3342.7	Semi standard non polar	33892256
Sulfameter,2TBDMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C1	3146.5	Standard non polar	33892256
Sulfameter,2TBDMS,isomer #2	COC1=CN=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=C1	3801.4	Standard polar	33892256
Sulfameter,3TBDMS,isomer #1	COC1=CN=C(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)N=C1	3406.3	Semi standard non polar	33892256
Sulfameter,3TBDMS,isomer #1	COC1=CN=C(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)N=C1	3475.2	Standard non polar	33892256
Sulfameter,3TBDMS,isomer #1	COC1=CN=C(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)N=C1	3606.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfameter GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ir-5940000000-4e5cff3ebffe96fbc47d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfameter 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfameter LC-ESI-qTof , Positive-QTOF	splash10-0a4i-3910000000-3c257f14a64853993a15	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfameter LC-ESI-QTOF , positive-QTOF	splash10-0a4i-2960000000-d6c60ed2edc574dfcb49	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfameter , positive-QTOF	splash10-001i-1590000000-97a9d57c56fb271fc603	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfameter , positive-QTOF	splash10-0a4i-3910000000-3c257f14a64853993a15	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfameter -1V, Positive-QTOF	splash10-0a4i-2960000000-a9c68bc4b2f81082bb38	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 10V, Positive-QTOF	splash10-001i-0190000000-facbae0c7c3a89337ebb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 20V, Positive-QTOF	splash10-0a59-1980000000-d9c6f35a540e5ff395ce	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 40V, Positive-QTOF	splash10-02dl-9310000000-a7aac23debca04188f59	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 10V, Negative-QTOF	splash10-004i-0090000000-144b2617a71094c87fd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 20V, Negative-QTOF	splash10-002b-1980000000-9f42e7d912ac01ed77e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfameter 40V, Negative-QTOF	splash10-052f-9800000000-6bd16a0b3f8438b9fa43	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

DB06821

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfameter

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

53727

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1080801

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 Sulfameter (HMDB0258574)

MOL for HMDB0258574 (Sulfameter)

3D MOL for HMDB0258574 (Sulfameter)

3D SDF for HMDB0258574 (Sulfameter)

3D-SDF for HMDB0258574 (Sulfameter)

PDB for HMDB0258574 (Sulfameter)

3D PDB for HMDB0258574 (Sulfameter)

SMILES for HMDB0258574 (Sulfameter)

INCHI for HMDB0258574 (Sulfameter)

Structure for HMDB0258574 (Sulfameter)

3D Structure for HMDB0258574 (Sulfameter)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra