[1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-bromanyl-5-sulfamoyl-benzoate

Systemtic Name: [1-[2-cyanoethyl(phenyl)amino]-1-oxidanylidene-propan-2-yl] 2-bromanyl-5-sulfamoyl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-1-methyl-2-oxo-ethyl] 2-bromo-5-sulfamoyl-benzoate CAS Name: 2-bromo-5-sulfamoylbenzoic acid [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate Traditional Name: 2-bromo-5-sulfamoyl-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-1-methyl-ethyl] ester Formula: C19H18BrN3O5S MolecularWeight: 480.33232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)Br

Isomeric SMILES

CC(C(=O)N(CCC#N)C1=CC=CC=C1)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)Br

InChI

InChI=1S/C19H18BrN3O5S/c1-13(18(24)23(11-5-10-21)14-6-3-2-4-7-14)28-19(25)16-12-15(29(22,26)27)8-9-17(16)20/h2-4,6-9,12-13H,5,11H2,1H3,(H2,22,26,27)