phenyl 4-[1-(4-methylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[1-(4-methylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(methylsulfanylamino)-1-(p-tolyl)ethyl]piperazine-2-sulfonate CAS Name: 4-[1-(4-methylphenyl)-2-[(methylthio)amino]ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[1-(4-methylphenyl)-2-(methylsulfanylamino)ethyl]piperazine-2-sulfonate Traditional Name: 4-[2-[(methylthio)amino]-1-(p-tolyl)ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C20H27N3O3S2 MolecularWeight: 421.57668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O3S2/c1-16-8-10-17(11-9-16)19(14-22-27-2)23-13-12-21-20(15-23)28(24,25)26-18-6-4-3-5-7-18/h3-11,19-22H,12-15H2,1-2H3