Molecule ID: 41781

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

Description: The molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.

SMILES: Cc1cccc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)c1

SELFIES: [C][C][=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][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 2.7