4-amino-N-(2-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 35326
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1F
• InChI: InChI=1S/C12H11FN2O2S/c13-11-3-1-2-4-12(11)15-18(16,17)10-7-5-9(14)6-8-10/h1-8,15H,14H2
• InChIKey: CEWDGJUHWDSLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2-fluorophenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(2-fluorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09738652
• PubChem SID: 160998633
• PubChem CID: 16791856

CALCULATED PROPERTIES

• Acid pKa: 8.910497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7743678
• LogD (pH = 7.4): 1.7630081
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.031437 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false