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

Systemtic Name: ethanedioic acid; 1-methylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine Openeye Name: 1-methylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid CAS Name: 1-methylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-methylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine; oxalic acid Traditional Name: 1-mesyl-4-(3-nitrobenzyl)piperazine; oxalic acid Formula: C14H19N3O8S MolecularWeight: 389.38096

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)CC2=CC(=CC=C2)[N+](=O)[O-].C(=O)(C(=O)O)O

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)CC2=CC(=CC=C2)[N+](=O)[O-].C(=O)(C(=O)O)O

InChI

InChI=1S/C12H17N3O4S.C2H2O4/c1-20(18,19)14-7-5-13(6-8-14)10-11-3-2-4-12(9-11)15(16)17;3-1(4)2(5)6/h2-4,9H,5-8,10H2,1H3;(H,3,4)(H,5,6)