3-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin-1-yl]propanoic acid; ethanedioic acid

Systemtic Name: 3-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin-1-yl]propanoic acid; ethanedioic acid Openeye Name: 3-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazin-1-yl]propanoic acid; oxalic acid CAS Name: 3-[4-(4-bromo-3-methylphenyl)sulfonyl-1-piperazinyl]propanoic acid; oxalic acid IUPAC Name: 3-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]propanoic acid; oxalic acid Traditional Name: 3-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazino]propionic acid; oxalic acid Formula: C16H21BrN2O8S MolecularWeight: 481.31554

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)CCC(=O)O)Br.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)CCC(=O)O)Br.C(=O)(C(=O)O)O

InChI

InChI=1S/C14H19BrN2O4S.C2H2O4/c1-11-10-12(2-3-13(11)15)22(20,21)17-8-6-16(7-9-17)5-4-14(18)19;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3,(H,18,19);(H,3,4)(H,5,6)