ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazine

Systemtic Name: ethanedioic acid; 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazine Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazine; oxalic acid CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine; oxalic acid IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine; oxalic acid Traditional Name: 1-[4-(methylthio)benzyl]-4-(2-nitrophenyl)sulfonyl-piperazine; oxalic acid Formula: C20H23N3O8S2 MolecularWeight: 497.54192

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CSC1=CC=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C18H21N3O4S2.C2H2O4/c1-26-16-8-6-15(7-9-16)14-19-10-12-20(13-11-19)27(24,25)18-5-3-2-4-17(18)21(22)23;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)