phenyl 2-(3-methylsulfanylpiperazin-1-yl)-5-propan-2-ylsulfonyl-benzenesulfonate

Systemtic Name: phenyl 2-(3-methylsulfanylpiperazin-1-yl)-5-propan-2-ylsulfonyl-benzenesulfonate Openeye Name: phenyl 5-isopropylsulfonyl-2-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate CAS Name: 2-[3-(methylthio)-1-piperazinyl]-5-propan-2-ylsulfonylbenzenesulfonic acid phenyl ester IUPAC Name: phenyl 2-(3-methylsulfanylpiperazin-1-yl)-5-propan-2-ylsulfonylbenzenesulfonate Traditional Name: 5-isopropylsulfonyl-2-[3-(methylthio)piperazino]benzenesulfonic acid phenyl ester Formula: C20H26N2O5S3 MolecularWeight: 470.62584

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCNC(C2)SC)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCNC(C2)SC)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C20H26N2O5S3/c1-15(2)29(23,24)17-9-10-18(22-12-11-21-20(14-22)28-3)19(13-17)30(25,26)27-16-7-5-4-6-8-16/h4-10,13,15,20-21H,11-12,14H2,1-3H3