N-(5-amino-2-fluorophenyl)-1-phenylmethanesulfonamide

• ChemBase ID: 258617
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1F)Cc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)NS(=O)(=O)Cc1ccccc1)F
• InChI: InChI=1S/C13H13FN2O2S/c14-12-7-6-11(15)8-13(12)16-19(17,18)9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
• InChIKey: CMWWXFPWDLRRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-1-phenylmethanesulfonamide
• Synonyms: N-(5-amino-2-fluorophenyl)-1-phenylmethanesulfonamide

Database IDs

• MDL Number: MFCD09044395
• PubChem SID: 164314527
• PubChem CID: 16772088

CALCULATED PROPERTIES

• Acid pKa: 7.054416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5165399
• LogD (pH = 7.4): 1.1271911
• Log P: 1.5368233
• Molar Refractivity: 72.3944 cm^3
• Polarizability: 27.897413 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%