phenyl 4-[2-(methylsulfanylamino)-1-[3-(phenylmethyl)piperazin-1-yl]ethyl]benzenesulfonate

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

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Descriptors Computed from Structure

Canonical SMILES:

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

Isomeric SMILES

CSNCC(C1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

InChI

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