4-(4-butoxyphenyl)sulfonyl-1-[[4-(piperidin-1-ylmethoxy)phenyl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 4-(4-butoxyphenyl)sulfonyl-1-[[4-(piperidin-1-ylmethoxy)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 4-(4-butoxyphenyl)sulfonyl-1-[[4-(1-piperidylmethoxy)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 4-(4-butoxyphenyl)sulfonyl-1-[[4-(1-piperidinylmethoxy)phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-butoxyphenyl)sulfonyl-1-[[4-(piperidin-1-ylmethoxy)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 4-(4-butoxyphenyl)sulfonyl-1-[4-(piperidinomethoxy)benzyl]isonipecotic acid Formula: C29H40N2O6S MolecularWeight: 544.7027

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)OCN4CCCCC4)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)OCN4CCCCC4)C(=O)O

InChI

InChI=1S/C29H40N2O6S/c1-2-3-21-36-25-11-13-27(14-12-25)38(34,35)29(28(32)33)15-19-30(20-16-29)22-24-7-9-26(10-8-24)37-23-31-17-5-4-6-18-31/h7-14H,2-6,15-23H2,1H3,(H,32,33)