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

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 1-(2-thienylsulfonyl)piperidine-4-carboxylate CAS Name: 1-thiophen-2-ylsulfonyl-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-thiophen-2-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(2-thienylsulfonyl)isonipecotic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C23H27N3O5S2 MolecularWeight: 489.60758

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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=CC=CS3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CS3)C

InChI

InChI=1S/C23H27N3O5S2/c1-17-13-18(2)15-20(14-17)26(9-4-8-24)21(27)16-31-23(28)19-6-10-25(11-7-19)33(29,30)22-5-3-12-32-22/h3,5,12-15,19H,4,6-7,9-11,16H2,1-2H3