ethanedioic acid; 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine

Systemtic Name: ethanedioic acid; 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine Openeye Name: 1-ethylsulfonyl-4-(4-pyridylmethyl)piperazine; oxalic acid CAS Name: 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine; oxalic acid IUPAC Name: 1-ethylsulfonyl-4-(pyridin-4-ylmethyl)piperazine; oxalic acid Traditional Name: 1-esyl-4-(4-pyridylmethyl)piperazine; oxalic acid Formula: C14H21N3O6S MolecularWeight: 359.39804

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CCN(CC1)CC2=CC=NC=C2.C(=O)(C(=O)O)O

Isomeric SMILES

CCS(=O)(=O)N1CCN(CC1)CC2=CC=NC=C2.C(=O)(C(=O)O)O

InChI

InChI=1S/C12H19N3O2S.C2H2O4/c1-2-18(16,17)15-9-7-14(8-10-15)11-12-3-5-13-6-4-12;3-1(4)2(5)6/h3-6H,2,7-11H2,1H3;(H,3,4)(H,5,6)