[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 5-bromanylpyridine-3-carboxylate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 5-bromopyridine-3-carboxylate CAS Name: 5-bromo-3-pyridinecarboxylic acid [2-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate Traditional Name: 5-bromonicotinic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C20H22BrN3O5S MolecularWeight: 496.37478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=CC(=CN=C3)Br)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=CC(=CN=C3)Br)C

InChI

InChI=1S/C20H22BrN3O5S/c1-14-3-4-18(15(2)9-14)30(27,28)24-7-5-23(6-8-24)19(25)13-29-20(26)16-10-17(21)12-22-11-16/h3-4,9-12H,5-8,13H2,1-2H3