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

Systemtic Name: ethanedioic acid; 1-[(3-nitrophenyl)methyl]-4-propylsulfonyl-piperazine Openeye Name: 1-[(3-nitrophenyl)methyl]-4-propylsulfonyl-piperazine; oxalic acid CAS Name: 1-[(3-nitrophenyl)methyl]-4-propylsulfonylpiperazine; oxalic acid IUPAC Name: 1-[(3-nitrophenyl)methyl]-4-propylsulfonylpiperazine; oxalic acid Traditional Name: 1-(3-nitrobenzyl)-4-propylsulfonyl-piperazine; oxalic acid Formula: C16H23N3O8S MolecularWeight: 417.43412

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H21N3O4S.C2H2O4/c1-2-10-22(20,21)16-8-6-15(7-9-16)12-13-4-3-5-14(11-13)17(18)19;3-1(4)2(5)6/h3-5,11H,2,6-10,12H2,1H3;(H,3,4)(H,5,6)