4-(4-but-2-ynoxyphenyl)sulfonyl-1-pyridin-3-ylcarbonyl-piperidine-4-carboxylic acid

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-pyridin-3-ylcarbonyl-piperidine-4-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-[oxo(3-pyridinyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-nicotinoyl-isonipecotic acid Formula: C22H22N2O6S MolecularWeight: 442.48488

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N2O6S/c1-2-3-15-30-18-6-8-19(9-7-18)31(28,29)22(21(26)27)10-13-24(14-11-22)20(25)17-5-4-12-23-16-17/h4-9,12,16H,10-11,13-15H2,1H3,(H,26,27)