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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CC#CCOC2=CC=C(C=C2)S(=O)(=O)C3(CCN(CC3)CC4=CC=C(C=C4)Br)C(=O)O

Isomeric SMILES

C1CCN(CC1)CC#CCOC2=CC=C(C=C2)S(=O)(=O)C3(CCN(CC3)CC4=CC=C(C=C4)Br)C(=O)O

InChI

InChI=1S/C28H33BrN2O5S/c29-24-8-6-23(7-9-24)22-31-19-14-28(15-20-31,27(32)33)37(34,35)26-12-10-25(11-13-26)36-21-5-4-18-30-16-2-1-3-17-30/h6-13H,1-3,14-22H2,(H,32,33)