4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynyl-piperidine-4-carboxylic acid

Systemtic Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynyl-piperidine-4-carboxylic acid Openeye Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynyl-piperidine-4-carboxylic acid CAS Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynyl-4-piperidinecarboxylic acid IUPAC Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-prop-2-ynylpiperidine-4-carboxylic acid Traditional Name: 4-[[4-(3,4-dimethylphenoxy)phenyl]sulfonylmethyl]-1-propargyl-isonipecotic acid Formula: C24H27NO5S MolecularWeight: 441.53988

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)CC3(CCN(CC3)CC#C)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)CC3(CCN(CC3)CC#C)C(=O)O)C

InChI

InChI=1S/C24H27NO5S/c1-4-13-25-14-11-24(12-15-25,23(26)27)17-31(28,29)22-9-7-20(8-10-22)30-21-6-5-18(2)19(3)16-21/h1,5-10,16H,11-15,17H2,2-3H3,(H,26,27)