[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C25H29N3O6S MolecularWeight: 499.57926

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H29N3O6S/c1-33-22-13-12-20(18-23(22)35(31,32)27-15-7-2-3-8-16-27)25(30)34-19-24(29)28(17-9-14-26)21-10-5-4-6-11-21/h4-6,10-13,18H,2-3,7-9,15-17,19H2,1H3