[2-(3-bromanyl-4-methoxy-phenyl)-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [2-(3-bromanyl-4-methoxy-phenyl)-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-(3-bromo-4-methoxy-phenyl)-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester IUPAC Name: [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-(3-bromo-4-methoxy-phenyl)-2-keto-ethyl] ester Formula: C21H22BrNO6S MolecularWeight: 496.37148

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)Br

InChI

InChI=1S/C21H22BrNO6S/c1-28-20-8-7-16(13-18(20)22)19(24)14-29-21(25)15-9-11-23(12-10-15)30(26,27)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3