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

Systemtic Name: [2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester Formula: C19H24ClN3O5S MolecularWeight: 441.92896

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H24ClN3O5S/c1-22(10-6-9-21)18(24)14-28-19(25)15-7-8-16(20)17(13-15)29(26,27)23-11-4-2-3-5-12-23/h7-8,13H,2-6,10-12,14H2,1H3