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

Systemtic Name: ethanedioic acid; 1-[(2-nitrophenyl)methyl]-4-propylsulfonyl-piperazine Openeye Name: 1-[(2-nitrophenyl)methyl]-4-propylsulfonyl-piperazine; oxalic acid CAS Name: 1-[(2-nitrophenyl)methyl]-4-propylsulfonylpiperazine; oxalic acid IUPAC Name: 1-[(2-nitrophenyl)methyl]-4-propylsulfonylpiperazine; oxalic acid Traditional Name: 1-(2-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/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-5-3-4-6-14(13)17(18)19;3-1(4)2(5)6/h3-6H,2,7-12H2,1H3;(H,3,4)(H,5,6)