[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-(4-bromo-2-methyl-anilino)-2-oxo-ethyl] 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid [2-(4-bromo-2-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid [2-(4-bromo-2-methyl-anilino)-2-keto-ethyl] ester Formula: C20H22BrN3O5S MolecularWeight: 496.37478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C20H22BrN3O5S/c1-14-11-16(21)4-5-18(14)23-19(25)13-29-20(26)15-6-9-24(10-7-15)30(27,28)17-3-2-8-22-12-17/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3,(H,23,25)