phenyl 4-(methylsulfanylsulfonylamino)-3-(3-oxidanylpiperazin-1-yl)benzenesulfonate

Systemtic Name: phenyl 4-(methylsulfanylsulfonylamino)-3-(3-oxidanylpiperazin-1-yl)benzenesulfonate Openeye Name: phenyl 3-(3-hydroxypiperazin-1-yl)-4-(methylsulfanylsulfonylamino)benzenesulfonate CAS Name: 3-(3-hydroxy-1-piperazinyl)-4-[(methylthio)sulfonylamino]benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-(3-hydroxypiperazin-1-yl)-4-(methylsulfanylsulfonylamino)benzenesulfonate Traditional Name: 3-(3-hydroxypiperazino)-4-[(methylthio)sulfonylamino]benzenesulfonic acid phenyl ester Formula: C17H21N3O6S3 MolecularWeight: 459.56014

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C17H21N3O6S3/c1-27-29(24,25)19-15-8-7-14(11-16(15)20-10-9-18-17(21)12-20)28(22,23)26-13-5-3-2-4-6-13/h2-8,11,17-19,21H,9-10,12H2,1H3