Molecule ID: 14475217

IUPAC Name: 1-[4-[3-(hydroxymethyl)anilino]pyridin-3-yl]sulfonyl-3-propan-2-ylurea

Description: The molecule is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide.

SMILES: CC(C)N=C(O)NS(=O)(=O)c1c[nH]ccc1=Nc1cccc(CO)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][Ring1][C][O][=C][Ring1][Branch2]

InChI: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 1.4