4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynyl-piperidine-4-carboxylic acid

Systemtic Name: 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynyl-piperidine-4-carboxylic acid Openeye Name: 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynyl-piperidine-4-carboxylic acid CAS Name: 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynyl-4-piperidinecarboxylic acid IUPAC Name: 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynylpiperidine-4-carboxylic acid Traditional Name: 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-but-2-ynyl-isonipecotic acid Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1CCC(CC1)(CS(=O)(=O)C2=CC=C(C=C2)OCC#CC)C(=O)O

Isomeric SMILES

CC#CCN1CCC(CC1)(CS(=O)(=O)C2=CC=C(C=C2)OCC#CC)C(=O)O

InChI

InChI=1S/C21H25NO5S/c1-3-5-13-22-14-11-21(12-15-22,20(23)24)17-28(25,26)19-9-7-18(8-10-19)27-16-6-4-2/h7-10H,11-17H2,1-2H3,(H,23,24)