[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C22H25N3O6S2 MolecularWeight: 491.5804

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3)SC

InChI

InChI=1S/C22H25N3O6S2/c1-15(26)24-19-12-17(5-6-21(19)32-2)20(27)14-31-22(28)16-7-10-25(11-8-16)33(29,30)18-4-3-9-23-13-18/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,24,26)