N-phenyl-3-[3-(phenylsulfamoyl)benzenesulfonyl]benzene-1-sulfonamide

• ChemBase ID: 254977
• Molecular Formular: C24H20N2O6S3
• Molecular Mass: 528.6204
• Monoisotopic Mass: 528.04834937
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2)ccc1)Nc1ccccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)S(=O)(=O)Nc1ccccc1)c1cccc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C24H20N2O6S3/c27-33(28,21-13-7-15-23(17-21)34(29,30)25-19-9-3-1-4-10-19)22-14-8-16-24(18-22)35(31,32)26-20-11-5-2-6-12-20/h1-18,25-26H
• InChIKey: DYFMETANWUIWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-[3-(phenylsulfamoyl)benzenesulfonyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-phenyl-3-[3-(phenylsulfamoyl)benzenesulfonyl]benzenesulfonamide
• Synonyms: 3,3'-sulfonylbis(N-phenylbenzenesulfonamide)

Database IDs

• MDL Number: MFCD00622582
• PubChem SID: 164310887
• PubChem CID: 43810521

CALCULATED PROPERTIES

• Acid pKa: 7.3303843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8977482
• LogD (pH = 7.4): 3.5585718
• Log P: 3.903411
• Molar Refractivity: 133.2546 cm^3
• Polarizability: 54.128185 Å^3
• Polar Surface Area: 126.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 4.501

Product Information

• Purity: 95%