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

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholinobut-2-ynoxy)phenyl]sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-[4-[4-(4-morpholinyl)but-2-ynoxy]phenyl]sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-[4-(4-morpholin-4-ylbut-2-ynoxy)phenyl]sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-[4-(4-morpholinobut-2-ynoxy)phenyl]sulfonyl-isonipecotic acid Formula: C27H31BrN2O6S MolecularWeight: 591.51384

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CCN3CCOCC3)CC4=CC=C(C=C4)Br

Isomeric SMILES

C1CN(CCC1(C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CCN3CCOCC3)CC4=CC=C(C=C4)Br

InChI

InChI=1S/C27H31BrN2O6S/c28-23-5-3-22(4-6-23)21-30-14-11-27(12-15-30,26(31)32)37(33,34)25-9-7-24(8-10-25)36-18-2-1-13-29-16-19-35-20-17-29/h3-10H,11-21H2,(H,31,32)