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

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-1-pentyl-2-sulfonyl-piperidine-4-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-1-pentyl-2-sulfonyl-piperidine-4-carboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-1-pentyl-2-sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-1-pentyl-2-sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-amyl-3-(4-but-2-ynoxyphenyl)-2-sulfonyl-isonipecotic acid Formula: C21H27NO5S MolecularWeight: 405.50778

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1CCC(C(C1=S(=O)=O)C2=CC=C(C=C2)OCC#CC)C(=O)O

Isomeric SMILES

CCCCCN1CCC(C(C1=S(=O)=O)C2=CC=C(C=C2)OCC#CC)C(=O)O

InChI

InChI=1S/C21H27NO5S/c1-3-5-7-13-22-14-12-18(21(23)24)19(20(22)28(25)26)16-8-10-17(11-9-16)27-15-6-4-2/h8-11,18-19H,3,5,7,12-15H2,1-2H3,(H,23,24)