phenyl 4-(phenoxysulfonylsulfonylamino)-3-[3-(phenylsulfonyl)piperazin-1-yl]benzenesulfonate

Systemtic Name: phenyl 4-(phenoxysulfonylsulfonylamino)-3-[3-(phenylsulfonyl)piperazin-1-yl]benzenesulfonate Openeye Name: phenyl 3-[3-(benzenesulfonyl)piperazin-1-yl]-4-(phenoxysulfonylsulfonylamino)benzenesulfonate CAS Name: 3-[3-(benzenesulfonyl)-1-piperazinyl]-4-(phenoxysulfonylsulfonylamino)benzenesulfonic acid phenyl ester IUPAC Name: phenyl 3-[3-(benzenesulfonyl)piperazin-1-yl]-4-(phenoxysulfonylsulfonylamino)benzenesulfonate Traditional Name: 3-(3-besylpiperazino)-4-(phenoxysulfonylsulfonylamino)benzenesulfonic acid phenyl ester Formula: C28H27N3O10S4 MolecularWeight: 693.78808

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC(N1)S(=O)(=O)C2=CC=CC=C2)C3=C(C=CC(=C3)S(=O)(=O)OC4=CC=CC=C4)NS(=O)(=O)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

C1CN(CC(N1)S(=O)(=O)C2=CC=CC=C2)C3=C(C=CC(=C3)S(=O)(=O)OC4=CC=CC=C4)NS(=O)(=O)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C28H27N3O10S4/c32-42(33,24-14-8-3-9-15-24)28-21-31(19-18-29-28)27-20-25(43(34,35)40-22-10-4-1-5-11-22)16-17-26(27)30-44(36,37)45(38,39)41-23-12-6-2-7-13-23/h1-17,20,28-30H,18-19,21H2