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

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C20H27N3O6S MolecularWeight: 437.50988

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CN(CCC#N)C(=O)COC(=O)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C20H27N3O6S/c1-22(11-7-10-21)19(24)15-29-20(25)16-8-9-17(28-2)18(14-16)30(26,27)23-12-5-3-4-6-13-23/h8-9,14H,3-7,11-13,15H2,1-2H3