Molecule ID: 14475218

IUPAC Name: 3-[[3-(propan-2-ylcarbamoylsulfamoyl)pyridin-4-yl]amino]benzoic acid

Description: The molecule is a monocarboxylic acid resulting from the replacement of the 3'-methyl group of the phenyl ring of torasemide by a carboxy group. It is a metabolite of torasemide. It has a role as a human xenobiotic metabolite, a drug metabolite and a human urinary metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea, a member of benzoic acids and a monocarboxylic acid. It derives from a torasemide.

SMILES: CC(C)N=C(O)NS(=O)(=O)c1c[nH]ccc1=Nc1cccc(C(=O)O)c1

SELFIES: [C][C][Branch1][C][C][N][=C][Branch1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]

InChI: InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.8