[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 4-methyl-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-methyl-3-(1-piperidinylsulfonyl)benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-methyl-3-piperidinosulfonyl-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C26H31N3O5S MolecularWeight: 497.60644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC(=CC(=C2)C)C)S(=O)(=O)N3CCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC(=CC(=C2)C)C)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C26H31N3O5S/c1-19-14-20(2)16-23(15-19)29(13-7-10-27)25(30)18-34-26(31)22-9-8-21(3)24(17-22)35(32,33)28-11-5-4-6-12-28/h8-9,14-17H,4-7,11-13,18H2,1-3H3