phenyl 4-[2-(2-methylpropyl)-4-methylsulfanyl-phenyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[2-(2-methylpropyl)-4-methylsulfanyl-phenyl]piperazine-2-sulfonate Openeye Name: phenyl 4-(2-isobutyl-4-methylsulfanyl-phenyl)piperazine-2-sulfonate CAS Name: 4-[2-(2-methylpropyl)-4-(methylthio)phenyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(2-methylpropyl)-4-methylsulfanylphenyl]piperazine-2-sulfonate Traditional Name: 4-[2-isobutyl-4-(methylthio)phenyl]piperazine-2-sulfonic 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)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC(C)CC1=C(C=CC(=C1)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

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