[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[(1-cyano-1-methyl-ethyl)-methyl-amino]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-[(1-cyano-1-methyl-ethyl)-methyl-amino]-2-keto-ethyl] ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O5S/c1-20(2,15-21)22(3)18(24)14-28-19(25)16-8-10-17(11-9-16)29(26,27)23-12-6-4-5-7-13-23/h8-11H,4-7,12-14H2,1-3H3