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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:53:48 UTC

Update Date

2021-09-26 22:50:49 UTC

HMDB ID

HMDB0243650

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(Imidazolylbiphenylyl)sulfonylurea

Description

(Imidazolylbiphenylyl)sulfonylurea, also known as FON-sartan, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on (Imidazolylbiphenylyl)sulfonylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). (imidazolylbiphenylyl)sulfonylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Imidazolylbiphenylyl)sulfonylurea 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

HMDB0243650
     RDKit          3D
(Imidazolylbiphenylyl)sulfonylurea
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.7944    3.9619   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.6376   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    1.9929   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.0318    0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4602    1.2544 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0451    0.5363    2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2153    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.5499   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.3875   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.3560   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.2957   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.3977    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.5765    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -2.6714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.5505    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.2831   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -2.3683   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.5426   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.6017   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.2874    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.1560    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.7105    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    1.7834    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    1.4904    0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    4.4021   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    4.5666    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.6395    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.6391   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.4828    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -1.5898    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -3.5703    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -3.4181    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.9509   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -3.0887   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.5897   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.7007    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    2.7045    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1320    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19  8  1  0
 24 20  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv1652309102122542D          

 24 26  0  0  0  0            999 V2000
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    3.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    2.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    1.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243650

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)NS(=O)(=O)C1=C(C=CC=C1C1=NC=CN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N4O3S/c17-16(21)20-24(22,23)14-12(11-5-2-1-3-6-11)7-4-8-13(14)15-18-9-10-19-15/h1-10H,(H,18,19)(H3,17,20,21)

> <INCHI_KEY>
JBENVYOFAZTVJI-UHFFFAOYSA-N

> <FORMULA>
C16H14N4O3S

> <MOLECULAR_WEIGHT>
342.37

> <EXACT_MASS>
342.078661501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.050200349481045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(1H-imidazol-2-yl)-[1,1'-biphenyl]-2-yl]sulfonyl}urea

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.43983450388573425

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.198721719457748

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254416234889086

> <JCHEM_PKA_STRONGEST_BASIC>
5.996061041655668

> <JCHEM_POLAR_SURFACE_AREA>
117.93999999999998

> <JCHEM_REFRACTIVITY>
99.65109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-imidazol-2-yl)-[1,1'-biphenyl]-2-ylsulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243650
     RDKit          3D
(Imidazolylbiphenylyl)sulfonylurea
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.7944    3.9619   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.6376   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    1.9929   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.0318    0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4602    1.2544 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0451    0.5363    2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2153    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.5499   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.3875   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.3560   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.2957   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.3977    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.5765    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -2.6714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.5505    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.2831   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -2.3683   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.5426   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.6017   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.2874    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.1560    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.7105    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    1.7834    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    1.4904    0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    4.4021   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    4.5666    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.6395    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.6391   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.4828    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -1.5898    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -3.5703    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -3.4181    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.9509   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -3.0887   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.5897   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.7007    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    2.7045    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1320    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19  8  1  0
 24 20  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.867  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.867   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.533   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.222   3.370   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.714   3.370   0.000  0.00  0.00           N+0
HETATM   18  S   UNK     0       0.199   5.815   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       0.969   7.149   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.571   4.481   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.533   5.045   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.533   3.505   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.867   2.735   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.199   2.735   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    8   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0243650
HETATM    1  N1  UNL     1      -0.794   3.962  -0.696  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.354   2.638  -0.443  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.166   1.993  -1.372  1.00  0.00           O  
HETATM    4  N2  UNL     1      -0.488   2.032   0.826  1.00  0.00           N  
HETATM    5  S1  UNL     1      -0.000   0.460   1.254  1.00  0.00           S  
HETATM    6  O2  UNL     1       1.045   0.536   2.340  1.00  0.00           O  
HETATM    7  O3  UNL     1      -1.186  -0.215   1.970  1.00  0.00           O  
HETATM    8  C2  UNL     1       0.543  -0.550  -0.033  1.00  0.00           C  
HETATM    9  C3  UNL     1      -0.435  -1.388  -0.587  1.00  0.00           C  
HETATM   10  C4  UNL     1      -1.837  -1.356  -0.200  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.679  -0.296  -0.289  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.994  -0.398   0.151  1.00  0.00           C  
HETATM   13  C7  UNL     1      -4.467  -1.577   0.685  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.636  -2.671   0.787  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.336  -2.550   0.346  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.033  -2.283  -1.547  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.275  -2.368  -1.961  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.212  -1.543  -1.411  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.862  -0.602  -0.422  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.919   0.287   0.041  1.00  0.00           C  
HETATM   21  N3  UNL     1       4.216  -0.156   0.036  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.049   0.710   0.561  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.264   1.783   0.933  1.00  0.00           C  
HETATM   24  N4  UNL     1       2.966   1.490   0.599  1.00  0.00           N  
HETATM   25  H1  UNL     1      -0.715   4.402  -1.624  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.227   4.567   0.057  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.945   2.640   1.577  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.325   0.639  -0.719  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.623   0.483   0.057  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.513  -1.590   1.014  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.056  -3.570   1.213  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.701  -3.418   0.433  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.791  -2.951  -1.991  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.554  -3.089  -2.719  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.226  -1.590  -1.720  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.121   0.701   0.721  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.545   2.705   1.400  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.173   2.132   0.732  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    4
CONECT    4    5   27
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9    9   19
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23   23   36
CONECT   23   24   37
CONECT   24   38
END

HMDB0243650
     RDKit          3D
(Imidazolylbiphenylyl)sulfonylurea
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.7944    3.9619   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.6376   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    1.9929   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.0318    0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4602    1.2544 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.0451    0.5363    2.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2153    1.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.5499   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.3875   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.3560   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -0.2957   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.3977    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675   -1.5765    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -2.6714    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.5505    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.2831   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -2.3683   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -1.5426   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.6017   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.2874    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.1560    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.7105    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    1.7834    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    1.4904    0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    4.4021   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    4.5666    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    2.6395    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.6391   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    0.4828    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -1.5898    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -3.5703    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -3.4181    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -2.9509   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -3.0887   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.5897   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.7007    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451    2.7045    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    2.1320    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19  8  1  0
 24 20  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Imidazolylbiphenylyl)sulphonylurea	Generator
FON-Sartan	HMDB
Fonsartan	HMDB

Chemical Formula

C₁₆H₁₄N₄O₃S

Average Molecular Weight

342.37

Monoisotopic Molecular Weight

342.078661501

IUPAC Name

{[3-(1H-imidazol-2-yl)-[1,1'-biphenyl]-2-yl]sulfonyl}urea

Traditional Name

3-(1H-imidazol-2-yl)-[1,1'-biphenyl]-2-ylsulfonylurea

CAS Registry Number

Not Available

SMILES

NC(=O)NS(=O)(=O)C1=C(C=CC=C1C1=NC=CN1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14N4O3S/c17-16(21)20-24(22,23)14-12(11-5-2-1-3-6-11)7-4-8-13(14)15-18-9-10-19-15/h1-10H,(H,18,19)(H3,17,20,21)

InChI Key

JBENVYOFAZTVJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
2-phenylimidazole
Benzenesulfonamide
Benzenesulfonyl group
Sulfonylurea
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Imidazole
Azole
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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 (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	1.29	ALOGPS
logP	0.44	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	33.05 Å³	ChemAxon
Number of Rings	3	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]+	175.109	30932474
DeepCCS	[M-H]-	172.751	30932474
DeepCCS	[M-2H]-	206.908	30932474
DeepCCS	[M+Na]+	182.136	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Imidazolylbiphenylyl)sulfonylurea	NC(=O)NS(=O)(=O)C1=C(C=CC=C1C1=NC=CN1)C1=CC=CC=C1	4878.6	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea	NC(=O)NS(=O)(=O)C1=C(C=CC=C1C1=NC=CN1)C1=CC=CC=C1	2708.1	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea	NC(=O)NS(=O)(=O)C1=C(C=CC=C1C1=NC=CN1)C1=CC=CC=C1	3420.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3139.3	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3056.5	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #1	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	4746.6	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3040.1	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3029.5	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #2	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	5030.7	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #3	C[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	3142.2	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #3	C[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	3061.9	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TMS,isomer #3	C[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	4952.7	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	3119.7	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	3302.2	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	4329.3	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3094.1	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3173.4	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #2	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	4368.5	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #3	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3199.3	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #3	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3133.0	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #3	C[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	4421.0	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3102.4	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3166.4	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TMS,isomer #4	C[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	4841.1	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	3127.5	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	3396.3	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C	3992.5	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	3198.7	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	3399.9	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #2	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	4073.5	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #3	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3157.4	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #3	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	3284.5	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TMS,isomer #3	C[Si](C)(C)NC(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C	4171.0	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	3219.3	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	3544.8	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C)[Si](C)(C)C	3869.5	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3316.2	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3300.9	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	4645.3	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3275.1	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3251.6	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	4952.2	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	3362.9	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	3275.3	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1C1=CC=CC(C2=CC=CC=C2)=C1S(=O)(=O)NC(N)=O	4963.8	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	3465.4	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	3735.2	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	4225.2	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3477.0	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	3624.7	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1	4336.8	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3568.3	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3603.6	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	4410.3	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3513.4	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3588.4	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=O)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	4801.1	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	3645.0	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	4079.0	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=C[NH]1)[Si](C)(C)C(C)(C)C	4048.8	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3721.2	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4051.0	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4124.6	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3709.8	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	3945.4	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C	4275.5	Standard polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3908.5	Semi standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4449.7	Standard non polar	33892256
(Imidazolylbiphenylyl)sulfonylurea,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=C(C2=CC=CC=C2)C=CC=C1C1=NC=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4023.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-4193000000-5b7b5185ed3ac8bb57c1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 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 - (Imidazolylbiphenylyl)sulfonylurea 10V, Positive-QTOF	splash10-0uec-0039000000-60a3484d4188351a532f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 20V, Positive-QTOF	splash10-0fk9-0095000000-5e3b010c6910df1e9e34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 40V, Positive-QTOF	splash10-0gdl-2980000000-1d718dd0722f6e453fa4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 10V, Negative-QTOF	splash10-0002-0091000000-c7823305a3334504dd3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 20V, Negative-QTOF	splash10-004i-9000000000-63c447806be27423b8e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Imidazolylbiphenylyl)sulfonylurea 40V, Negative-QTOF	splash10-014i-3190000000-c67726bcd67e55651b5e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53946133

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 (Imidazolylbiphenylyl)sulfonylurea (HMDB0243650)

MOL for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

3D MOL for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

3D SDF for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

3D-SDF for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

PDB for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

3D PDB for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

SMILES for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

INCHI for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

Structure for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

3D Structure for HMDB0243650 ((Imidazolylbiphenylyl)sulfonylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra