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

• ChemBase ID: 229473
• Molecular Formular: C12H10ClFN2O2S
• Molecular Mass: 300.7364032
• Monoisotopic Mass: 300.01355447
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)c1cc(c(cc1)Cl)N
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10ClFN2O2S/c13-9-6-5-8(7-11(9)15)19(17,18)16-12-4-2-1-3-10(12)14/h1-7,16H,15H2
• InChIKey: KLBHHGHDAPFCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-(2-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-chloro-N-(2-fluorophenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-chloro-N-(2-fluoro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701687
• PubChem SID: 164285383
• PubChem CID: 3762998

CALCULATED PROPERTIES

• Acid pKa: 8.456589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3782957
• LogD (pH = 7.4): 2.3465152
• Log P: 2.3787317
• Molar Refractivity: 72.6118 cm^3
• Polarizability: 27.973475 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%