2,6-dimethoxy-4-[[4-(phenylmethyl)sulfonylpiperazin-1-yl]methyl]phenol; ethanedioic acid

Systemtic Name: 2,6-dimethoxy-4-[[4-(phenylmethyl)sulfonylpiperazin-1-yl]methyl]phenol; ethanedioic acid Openeye Name: 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2,6-dimethoxy-phenol; oxalic acid CAS Name: 2,6-dimethoxy-4-[[4-(phenylmethyl)sulfonyl-1-piperazinyl]methyl]phenol; oxalic acid IUPAC Name: 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol; oxalic acid Traditional Name: 4-[(4-benzylsulfonylpiperazino)methyl]-2,6-dimethoxy-phenol; oxalic acid Formula: C22H28N2O9S MolecularWeight: 496.53072

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)CN2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)CN2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H26N2O5S.C2H2O4/c1-26-18-12-17(13-19(27-2)20(18)23)14-21-8-10-22(11-9-21)28(24,25)15-16-6-4-3-5-7-16;3-1(4)2(5)6/h3-7,12-13,23H,8-11,14-15H2,1-2H3;(H,3,4)(H,5,6)