[(2S)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [(2S)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [(1S)-2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [(1S)-2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C17H20ClN3O5S MolecularWeight: 413.8758

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=C(C=C1)C#N)Cl)OC(=O)C2CCN(CC2)S(=O)(=O)C

InChI

InChI=1S/C17H20ClN3O5S/c1-11(16(22)20-14-4-3-13(10-19)15(18)9-14)26-17(23)12-5-7-21(8-6-12)27(2,24)25/h3-4,9,11-12H,5-8H2,1-2H3,(H,20,22)/t11-/m0/s1