[2-[1-(4-bromophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[1-(4-bromophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[1-(4-bromophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[1-(4-bromophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-[1-(4-bromophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester Formula: C21H25BrN2O5S MolecularWeight: 497.4026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)C(=O)COC(=O)C3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)C(=O)COC(=O)C3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C21H25BrN2O5S/c1-14-12-19(15(2)24(14)18-6-4-17(22)5-7-18)20(25)13-29-21(26)16-8-10-23(11-9-16)30(3,27)28/h4-7,12,16H,8-11,13H2,1-3H3