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

Systemtic Name: ethanedioic acid; 1-[(4-nitrophenyl)methyl]-4-(phenylsulfonyl)piperazine Openeye Name: 1-(benzenesulfonyl)-4-[(4-nitrophenyl)methyl]piperazine; oxalic acid CAS Name: 1-(benzenesulfonyl)-4-[(4-nitrophenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(4-nitrophenyl)methyl]piperazine; oxalic acid Traditional Name: 1-besyl-4-(4-nitrobenzyl)piperazine; oxalic acid Formula: C19H21N3O8S MolecularWeight: 451.45034

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H19N3O4S.C2H2O4/c21-20(22)16-8-6-15(7-9-16)14-18-10-12-19(13-11-18)25(23,24)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9H,10-14H2;(H,3,4)(H,5,6)