1-[(4-bromophenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-(4-prop-2-ynoxyphenyl)sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-(4-propargyloxyphenyl)sulfonyl-isonipecotic acid Formula: C22H22BrNO5S MolecularWeight: 492.38278

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Descriptors Computed from Structure

Canonical SMILES:

C#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

Isomeric SMILES

C#CCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C22H22BrNO5S/c1-2-15-29-19-7-9-20(10-8-19)30(27,28)22(21(25)26)11-13-24(14-12-22)16-17-3-5-18(23)6-4-17/h1,3-10H,11-16H2,(H,25,26)