phenyl 5-methylsulfanyl-2-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate

Systemtic Name: phenyl 5-methylsulfanyl-2-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 2-(3-benzylpiperazin-1-yl)-5-methylsulfanyl-benzenesulfonate CAS Name: 5-(methylthio)-2-[3-(phenylmethyl)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 2-(3-benzylpiperazin-1-yl)-5-methylsulfanylbenzenesulfonate Traditional Name: 2-(3-benzylpiperazino)-5-(methylthio)benzenesulfonic acid phenyl ester Formula: C24H26N2O3S2 MolecularWeight: 454.60484

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C(C=C1)N2CCNC(C2)CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CSC1=CC(=C(C=C1)N2CCNC(C2)CC3=CC=CC=C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C24H26N2O3S2/c1-30-22-12-13-23(24(17-22)31(27,28)29-21-10-6-3-7-11-21)26-15-14-25-20(18-26)16-19-8-4-2-5-9-19/h2-13,17,20,25H,14-16,18H2,1H3