ethanedioic acid; 1-(phenylsulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

Systemtic Name: ethanedioic acid; 1-(phenylsulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine Openeye Name: 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine; oxalic acid CAS Name: 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine; oxalic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine; oxalic acid Traditional Name: 1-besyl-4-(3,4,5-trimethoxybenzyl)piperazine; oxalic acid Formula: C22H28N2O9S MolecularWeight: 496.53072

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H26N2O5S.C2H2O4/c1-25-18-13-16(14-19(26-2)20(18)27-3)15-21-9-11-22(12-10-21)28(23,24)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,13-14H,9-12,15H2,1-3H3;(H,3,4)(H,5,6)