4-[(3-chlorophenyl)methylsulfanyl]-3-piperidin-1-ylsulfonyl-benzoic acid

Systemtic Name: 4-[(3-chlorophenyl)methylsulfanyl]-3-piperidin-1-ylsulfonyl-benzoic acid Openeye Name: 4-[(3-chlorophenyl)methylsulfanyl]-3-(1-piperidylsulfonyl)benzoic acid CAS Name: 4-[(3-chlorophenyl)methylthio]-3-(1-piperidinylsulfonyl)benzoic acid IUPAC Name: 4-[(3-chlorophenyl)methylsulfanyl]-3-piperidin-1-ylsulfonylbenzoic acid Traditional Name: 4-[(3-chlorobenzyl)thio]-3-piperidinosulfonyl-benzoic acid Formula: C19H20ClNO4S2 MolecularWeight: 425.9494

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)SCC3=CC(=CC=C3)Cl

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)SCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C19H20ClNO4S2/c20-16-6-4-5-14(11-16)13-26-17-8-7-15(19(22)23)12-18(17)27(24,25)21-9-2-1-3-10-21/h4-8,11-12H,1-3,9-10,13H2,(H,22,23)