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

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-(4-but-2-ynoxyphenyl)sulfonyl-isonipecotic acid Formula: C23H24BrNO5S MolecularWeight: 506.40936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H24BrNO5S/c1-2-3-16-30-20-8-10-21(11-9-20)31(28,29)23(22(26)27)12-14-25(15-13-23)17-18-4-6-19(24)7-5-18/h4-11H,12-17H2,1H3,(H,26,27)