ethanedioic acid; 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole

Systemtic Name: ethanedioic acid; 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole Openeye Name: oxalic acid; 3-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-1H-indole CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1-piperazinyl]methyl]-1H-indole; oxalic acid IUPAC Name: 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole; oxalic acid Traditional Name: oxalic acid; 3-[(4-tosylpiperazino)methyl]-1H-indole Formula: C22H25N3O6S MolecularWeight: 459.5154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CNC4=CC=CC=C43.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CNC4=CC=CC=C43.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H23N3O2S.C2H2O4/c1-16-6-8-18(9-7-16)26(24,25)23-12-10-22(11-13-23)15-17-14-21-20-5-3-2-4-19(17)20;3-1(4)2(5)6/h2-9,14,21H,10-13,15H2,1H3;(H,3,4)(H,5,6)