[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(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=C(C=C2)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O5S/c19-10-5-11-20-17(22)14-26-18(23)15-6-8-16(9-7-15)27(24,25)21-12-3-1-2-4-13-21/h6-9H,1-5,11-14H2,(H,20,22)