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

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate CAS Name: 4-methoxy-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-methoxy-3-pyrrolidinosulfonyl-benzoic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C25H29N3O6S MolecularWeight: 499.57926

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCC3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3CCCC3)C

InChI

InChI=1S/C25H29N3O6S/c1-18-13-19(2)15-21(14-18)28(12-6-9-26)24(29)17-34-25(30)20-7-8-22(33-3)23(16-20)35(31,32)27-10-4-5-11-27/h7-8,13-16H,4-6,10-12,17H2,1-3H3