N-(5-amino-2-fluorophenyl)-N-(benzenesulfonyl)benzenesulfonamide

• ChemBase ID: 258165
• Molecular Formular: C18H15FN2O4S2
• Molecular Mass: 406.4511032
• Monoisotopic Mass: 406.04572719
• SMILES: N(S(=O)(=O)c1ccccc1)(S(=O)(=O)c1ccccc1)c1cc(N)ccc1F
• Canonical SMILES: Nc1ccc(c(c1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C18H15FN2O4S2/c19-17-12-11-14(20)13-18(17)21(26(22,23)15-7-3-1-4-8-15)27(24,25)16-9-5-2-6-10-16/h1-13H,20H2
• InChIKey: QBLZLJQQEPIZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-N-(benzenesulfonyl)benzenesulfonamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-N-(benzenesulfonyl)benzenesulfonamide
• Synonyms: N-(5-amino-2-fluorophenyl)-N-(phenylsulfonyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD11505629
• PubChem SID: 164314075
• PubChem CID: 39870412

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3709133
• LogD (pH = 7.4): 3.3728356
• Log P: 3.3728602
• Molar Refractivity: 101.1229 cm^3
• Polarizability: 39.767094 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%