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

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-morpholino-5-(1-piperidylsulfonyl)benzoate CAS Name: 2-(4-morpholinyl)-5-(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] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate Traditional Name: 2-morpholino-5-piperidinosulfonyl-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C29H36N4O6S MolecularWeight: 568.68434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CCOCC4)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)N4CCOCC4)C

InChI

InChI=1S/C29H36N4O6S/c1-22-17-23(2)19-24(18-22)33(12-6-9-30)28(34)21-39-29(35)26-20-25(40(36,37)32-10-4-3-5-11-32)7-8-27(26)31-13-15-38-16-14-31/h7-8,17-20H,3-6,10-16,21H2,1-2H3