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

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C19H25N3O5S MolecularWeight: 407.4839

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25N3O5S/c1-21(11-7-10-20)18(23)15-27-19(24)16-8-6-9-17(14-16)28(25,26)22-12-4-2-3-5-13-22/h6,8-9,14H,2-5,7,11-13,15H2,1H3