4-bromanyl-2-[[4-(phenylsulfonyl)piperazin-1-yl]methyl]phenol; ethanedioic acid

Systemtic Name: 4-bromanyl-2-[[4-(phenylsulfonyl)piperazin-1-yl]methyl]phenol; ethanedioic acid Openeye Name: 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-bromo-phenol; oxalic acid CAS Name: 2-[[4-(benzenesulfonyl)-1-piperazinyl]methyl]-4-bromophenol; oxalic acid IUPAC Name: 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-bromophenol; oxalic acid Traditional Name: 2-[(4-besylpiperazino)methyl]-4-bromo-phenol; oxalic acid Formula: C19H21BrN2O7S MolecularWeight: 501.34824

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=C(C=CC(=C2)Br)O)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=C(C=CC(=C2)Br)O)S(=O)(=O)C3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H19BrN2O3S.C2H2O4/c18-15-6-7-17(21)14(12-15)13-19-8-10-20(11-9-19)24(22,23)16-4-2-1-3-5-16;3-1(4)2(5)6/h1-7,12,21H,8-11,13H2;(H,3,4)(H,5,6)