1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-(4-oct-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-(4-oct-2-ynoxyphenyl)sulfonyl-isonipecotic acid Formula: C27H32BrNO5S MolecularWeight: 562.51568

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

Isomeric SMILES

CCCCCC#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C27H32BrNO5S/c1-2-3-4-5-6-7-20-34-24-12-14-25(15-13-24)35(32,33)27(26(30)31)16-18-29(19-17-27)21-22-8-10-23(28)11-9-22/h8-15H,2-5,16-21H2,1H3,(H,30,31)