phenyl 3-methyl-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate

Systemtic Name: phenyl 3-methyl-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate Openeye Name: phenyl 3-methyl-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate CAS Name: 3-methyl-4-[3-(methylthio)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-methyl-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate Traditional Name: 3-methyl-4-[3-(methylthio)piperazino]benzenesulfonic acid phenyl ester Formula: C18H22N2O3S2 MolecularWeight: 378.50888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)SC

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)SC

InChI

InChI=1S/C18H22N2O3S2/c1-14-12-16(25(21,22)23-15-6-4-3-5-7-15)8-9-17(14)20-11-10-19-18(13-20)24-2/h3-9,12,18-19H,10-11,13H2,1-2H3