[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C24H28N4O5S MolecularWeight: 484.56792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3)C

InChI

InChI=1S/C24H28N4O5S/c1-18-13-19(2)15-21(14-18)28(10-4-8-25)23(29)17-33-24(30)20-6-11-27(12-7-20)34(31,32)22-5-3-9-26-16-22/h3,5,9,13-16,20H,4,6-7,10-12,17H2,1-2H3