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

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-pent-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-(4-pent-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-isonipecotic acid Formula: C24H26BrNO5S MolecularWeight: 520.43594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H26BrNO5S/c1-2-3-4-17-31-21-9-11-22(12-10-21)32(29,30)24(23(27)28)13-15-26(16-14-24)18-19-5-7-20(25)8-6-19/h5-12H,2,13-18H2,1H3,(H,27,28)