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

Systemtic Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid Openeye Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(3-pyridylmethyl)piperidine-4-carboxylic acid CAS Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(3-pyridinylmethyl)-4-piperidinecarboxylic acid IUPAC Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxylic acid Traditional Name: 4-(4-but-2-ynoxyphenyl)sulfonyl-1-(3-pyridylmethyl)isonipecotic acid Formula: C22H24N2O5S MolecularWeight: 428.50136

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O5S/c1-2-3-15-29-19-6-8-20(9-7-19)30(27,28)22(21(25)26)10-13-24(14-11-22)17-18-5-4-12-23-16-18/h4-9,12,16H,10-11,13-15,17H2,1H3,(H,25,26)