Molecule ID: 23656876

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

Description: The molecule is a member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a secondary amino compound, an aminopyridine, a N-sulfonylurea and a member of phenols. It derives from a torasemide.

SMILES: Cc1cc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)ccc1O

SELFIES: [C][C][=C][C][Branch2][Ring1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 2.3