[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-methoxybenzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C19H25N3O6S MolecularWeight: 423.4833

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C19H25N3O6S/c1-27-17-8-7-15(29(25,26)22-11-4-2-3-5-12-22)13-16(17)19(24)28-14-18(23)21-10-6-9-20/h7-8,13H,2-6,10-12,14H2,1H3,(H,21,23)