ethanedioic acid; methyl 3-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]propanoate

Systemtic Name: ethanedioic acid; methyl 3-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]propanoate Openeye Name: methyl 3-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]propanoate; oxalic acid CAS Name: 3-[4-(2-bromophenyl)sulfonyl-1-piperazinyl]propanoic acid methyl ester; oxalic acid IUPAC Name: methyl 3-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]propanoate; oxalic acid Traditional Name: 3-[4-(2-bromophenyl)sulfonylpiperazino]propionic acid methyl ester; oxalic acid Formula: C16H21BrN2O8S MolecularWeight: 481.31554

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCN1CCN(CC1)S(=O)(=O)C2=CC=CC=C2Br.C(=O)(C(=O)O)O

Isomeric SMILES

COC(=O)CCN1CCN(CC1)S(=O)(=O)C2=CC=CC=C2Br.C(=O)(C(=O)O)O

InChI

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