phenyl 4-[1-(3-methylsulfanylpiperazin-1-yl)-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[1-(3-methylsulfanylpiperazin-1-yl)-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate Openeye Name: phenyl 4-[2-(isopropylsulfonylamino)-1-(3-methylsulfanylpiperazin-1-yl)ethyl]benzenesulfonate CAS Name: 4-[1-[3-(methylthio)-1-piperazinyl]-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-(3-methylsulfanylpiperazin-1-yl)-2-(propan-2-ylsulfonylamino)ethyl]benzenesulfonate Traditional Name: 4-[2-(isopropylsulfonylamino)-1-[3-(methylthio)piperazino]ethyl]benzenesulfonic acid phenyl ester Formula: C22H31N3O5S3 MolecularWeight: 513.69364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)NCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)SC

Isomeric SMILES

CC(C)S(=O)(=O)NCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)SC

InChI

InChI=1S/C22H31N3O5S3/c1-17(2)32(26,27)24-15-21(25-14-13-23-22(16-25)31-3)18-9-11-20(12-10-18)33(28,29)30-19-7-5-4-6-8-19/h4-12,17,21-24H,13-16H2,1-3H3