ethanedioic acid; 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine

Systemtic Name: ethanedioic acid; 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine Openeye Name: 1-[(3-nitrophenyl)methyl]-4-(p-tolylsulfonyl)piperazine; oxalic acid CAS Name: 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid Traditional Name: 1-(3-nitrobenzyl)-4-tosyl-piperazine; oxalic acid Formula: C20H23N3O8S MolecularWeight: 465.47692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC(=CC=C3)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C18H21N3O4S.C2H2O4/c1-15-5-7-18(8-6-15)26(24,25)20-11-9-19(10-12-20)14-16-3-2-4-17(13-16)21(22)23;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)