[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C19H22ClN3O5S MolecularWeight: 439.91308

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H22ClN3O5S/c1-13(22)15(11-21)17(24)12-28-19(25)14-6-7-16(20)18(10-14)29(26,27)23-8-4-2-3-5-9-23/h6-7,10H,2-5,8-9,12,22H2,1H3/b15-13+