phenyl 4-(methylsulfanylsulfonylamino)-3-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate

Systemtic Name: phenyl 4-(methylsulfanylsulfonylamino)-3-[3-(phenylmethyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 3-(3-benzylpiperazin-1-yl)-4-(methylsulfanylsulfonylamino)benzenesulfonate CAS Name: 4-[(methylthio)sulfonylamino]-3-[3-(phenylmethyl)-1-piperazinyl]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(3-benzylpiperazin-1-yl)-4-(methylsulfanylsulfonylamino)benzenesulfonate Traditional Name: 3-(3-benzylpiperazino)-4-[(methylthio)sulfonylamino]benzenesulfonic acid phenyl ester Formula: C24H27N3O5S3 MolecularWeight: 533.68328

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Descriptors Computed from Structure

Canonical SMILES:

CSS(=O)(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

Isomeric SMILES

CSS(=O)(=O)NC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=CC=C2)N3CCNC(C3)CC4=CC=CC=C4

InChI

InChI=1S/C24H27N3O5S3/c1-33-35(30,31)26-23-13-12-22(34(28,29)32-21-10-6-3-7-11-21)17-24(23)27-15-14-25-20(18-27)16-19-8-4-2-5-9-19/h2-13,17,20,25-26H,14-16,18H2,1H3