Molecule ID: 24776445

IUPAC Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide

Description: The molecule is a benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and a teratogenic agent. It is a sulfone, a member of benzamides, a member of pyridines and a member of monochlorobenzenes.

SMILES: CS(=O)(=O)c1ccc(C(O)=Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1

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

InChI: InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

Molecular Properties:
- Polar Surface Area: 84.5 Ų
- LogP: 3.8