phenyl 3-(2-methylpropyl)-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate

Systemtic Name: phenyl 3-(2-methylpropyl)-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate Openeye Name: phenyl 3-isobutyl-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate CAS Name: 3-(2-methylpropyl)-4-[3-(methylthio)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(2-methylpropyl)-4-(3-methylsulfanylpiperazin-1-yl)benzenesulfonate Traditional Name: 3-isobutyl-4-[3-(methylthio)piperazino]benzenesulfonic acid phenyl ester Formula: C21H28N2O3S2 MolecularWeight: 420.58862

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O3S2/c1-16(2)13-17-14-19(28(24,25)26-18-7-5-4-6-8-18)9-10-20(17)23-12-11-22-21(15-23)27-3/h4-10,14,16,21-22H,11-13,15H2,1-3H3