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

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(p-tolylmethyl)piperidine-4-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(4-methylbenzyl)isonipecotic acid Formula: C24H27NO5S MolecularWeight: 441.53988

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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)C)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C24H27NO5S/c1-3-4-17-30-21-9-11-22(12-10-21)31(28,29)24(23(26)27)13-15-25(16-14-24)18-20-7-5-19(2)6-8-20/h5-12H,13-18H2,1-2H3,(H,26,27)