3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid; ethanedioic acid

Systemtic Name: 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid; ethanedioic acid Openeye Name: oxalic acid; 3-[4-(4-sec-butylphenyl)sulfonylpiperazin-1-yl]propanoic acid CAS Name: 3-[4-(4-butan-2-ylphenyl)sulfonyl-1-piperazinyl]propanoic acid; oxalic acid IUPAC Name: 3-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid; oxalic acid Traditional Name: oxalic acid; 3-[4-(4-sec-butylphenyl)sulfonylpiperazino]propionic acid Formula: C19H28N2O8S MolecularWeight: 444.49922

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC(=O)O.C(=O)(C(=O)O)O

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCC(=O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H26N2O4S.C2H2O4/c1-3-14(2)15-4-6-16(7-5-15)24(22,23)19-12-10-18(11-13-19)9-8-17(20)21;3-1(4)2(5)6/h4-7,14H,3,8-13H2,1-2H3,(H,20,21);(H,3,4)(H,5,6)