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

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic 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-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C20H25N3O6S MolecularWeight: 435.494

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O6S/c1-14(22)16(12-21)17(24)13-29-20(25)15-7-8-18(28-2)19(11-15)30(26,27)23-9-5-3-4-6-10-23/h7-8,11H,3-6,9-10,13,22H2,1-2H3/b16-14+