4-(4-butoxyphenyl)sulfonyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-4-carboxylic acid

Systemtic Name: 4-(4-butoxyphenyl)sulfonyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-4-carboxylic acid Openeye Name: 4-(4-butoxyphenyl)sulfonyl-1-[[3-(2-morpholinoethoxy)phenyl]methyl]piperidine-4-carboxylic acid CAS Name: 4-(4-butoxyphenyl)sulfonyl-1-[[3-[2-(4-morpholinyl)ethoxy]phenyl]methyl]-4-piperidinecarboxylic acid IUPAC Name: 4-(4-butoxyphenyl)sulfonyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidine-4-carboxylic acid Traditional Name: 4-(4-butoxyphenyl)sulfonyl-1-[3-(2-morpholinoethoxy)benzyl]isonipecotic acid Formula: C29H40N2O7S MolecularWeight: 560.7021

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC(=CC=C3)OCCN4CCOCC4)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC(=CC=C3)OCCN4CCOCC4)C(=O)O

InChI

InChI=1S/C29H40N2O7S/c1-2-3-18-37-25-7-9-27(10-8-25)39(34,35)29(28(32)33)11-13-31(14-12-29)23-24-5-4-6-26(22-24)38-21-17-30-15-19-36-20-16-30/h4-10,22H,2-3,11-21,23H2,1H3,(H,32,33)