[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H23N3O5S MolecularWeight: 393.45732

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C18H23N3O5S/c19-9-6-10-20-17(22)14-26-18(23)15-7-5-8-16(13-15)27(24,25)21-11-3-1-2-4-12-21/h5,7-8,13H,1-4,6,10-12,14H2,(H,20,22)