1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonyl-piperidine-4-carboxylic acid

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-[4-[4-(4-piperidyl)but-2-ynoxy]phenyl]sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-[4-[4-(4-piperidinyl)but-2-ynoxy]phenyl]sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-[4-(4-piperidin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-[4-[4-(4-piperidyl)but-2-ynoxy]phenyl]sulfonyl-isonipecotic acid Formula: C28H33BrN2O5S MolecularWeight: 589.54102

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCC1CC#CCOC2=CC=C(C=C2)S(=O)(=O)C3(CCN(CC3)CC4=CC=C(C=C4)Br)C(=O)O

Isomeric SMILES

C1CNCCC1CC#CCOC2=CC=C(C=C2)S(=O)(=O)C3(CCN(CC3)CC4=CC=C(C=C4)Br)C(=O)O

InChI

InChI=1S/C28H33BrN2O5S/c29-24-6-4-23(5-7-24)21-31-18-14-28(15-19-31,27(32)33)37(34,35)26-10-8-25(9-11-26)36-20-2-1-3-22-12-16-30-17-13-22/h4-11,22,30H,3,12-21H2,(H,32,33)