N-(2-aminophenyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 229624
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1c(N)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1ccccc1N
• InChI: InChI=1S/C12H11FN2O2S/c13-9-5-7-10(8-6-9)18(16,17)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
• InChIKey: JNMXTMNGVYNSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-aminophenyl)-4-fluorobenzenesulfonamide
• Synonyms: N-(2-Amino-phenyl)-4-fluoro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02593903
• PubChem SID: 164285534
• PubChem CID: 1133319

CALCULATED PROPERTIES

• Acid pKa: 7.8547544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7699438
• LogD (pH = 7.4): 1.6610118
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.030779 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%