ethyl (1S)-5-(2-bromophenyl)sulfonyl-3-oxidanylidene-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]cyclohexane-1-carboxylate

Systemtic Name: ethyl (1S)-5-(2-bromophenyl)sulfonyl-3-oxidanylidene-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]cyclohexane-1-carboxylate Openeye Name: ethyl (1S)-5-(2-bromophenyl)sulfonyl-3-oxo-2-[[1-(4-pyridyl)-4-piperidyl]methyl]cyclohexanecarboxylate CAS Name: (1S)-5-(2-bromophenyl)sulfonyl-3-oxo-2-[(1-pyridin-4-yl-4-piperidinyl)methyl]-1-cyclohexanecarboxylic acid ethyl ester IUPAC Name: ethyl (1S)-5-(2-bromophenyl)sulfonyl-3-oxo-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]cyclohexane-1-carboxylate Traditional Name: (1S)-5-(2-bromophenyl)sulfonyl-3-keto-2-[[1-(4-pyridyl)-4-piperidyl]methyl]cyclohexanecarboxylic acid ethyl ester Formula: C26H31BrN2O5S MolecularWeight: 563.50374

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC(CC(=O)C1CC2CCN(CC2)C3=CC=NC=C3)S(=O)(=O)C4=CC=CC=C4Br

Isomeric SMILES

CCOC(=O)[C@H]1CC(CC(=O)C1CC2CCN(CC2)C3=CC=NC=C3)S(=O)(=O)C4=CC=CC=C4Br

InChI

InChI=1S/C26H31BrN2O5S/c1-2-34-26(31)22-16-20(35(32,33)25-6-4-3-5-23(25)27)17-24(30)21(22)15-18-9-13-29(14-10-18)19-7-11-28-12-8-19/h3-8,11-12,18,20-22H,2,9-10,13-17H2,1H3/t20?,21?,22-/m0/s1