phenyl 4-[1-(3-methylsulfanylpiperazin-1-yl)-2-[(phenylmethyl)amino]ethyl]benzenesulfonate

Systemtic Name: phenyl 4-[1-(3-methylsulfanylpiperazin-1-yl)-2-[(phenylmethyl)amino]ethyl]benzenesulfonate Openeye Name: phenyl 4-[2-(benzylamino)-1-(3-methylsulfanylpiperazin-1-yl)ethyl]benzenesulfonate CAS Name: 4-[1-[3-(methylthio)-1-piperazinyl]-2-[(phenylmethyl)amino]ethyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(benzylamino)-1-(3-methylsulfanylpiperazin-1-yl)ethyl]benzenesulfonate Traditional Name: 4-[2-(benzylamino)-1-[3-(methylthio)piperazino]ethyl]benzenesulfonic acid phenyl ester Formula: C26H31N3O3S2 MolecularWeight: 497.67264

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Descriptors Computed from Structure

Canonical SMILES:

CSC1CN(CCN1)C(CNCC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CSC1CN(CCN1)C(CNCC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C26H31N3O3S2/c1-33-26-20-29(17-16-28-26)25(19-27-18-21-8-4-2-5-9-21)22-12-14-24(15-13-22)34(30,31)32-23-10-6-3-7-11-23/h2-15,25-28H,16-20H2,1H3