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

• ChemBase ID: 260883
• Molecular Formular: C12H10ClFN2O2S
• Molecular Mass: 300.7364032
• Monoisotopic Mass: 300.01355447
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)F)Cl)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H10ClFN2O2S/c13-11-7-9(3-6-12(11)14)16-19(17,18)10-4-1-8(15)2-5-10/h1-7,16H,15H2
• InChIKey: LXJPXGCCEBXVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12559329
• PubChem SID: 164316793
• PubChem CID: 28938084

CALCULATED PROPERTIES

• Acid pKa: 8.43356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.378137
• LogD (pH = 7.4): 2.3448436
• Log P: 2.3787317
• Molar Refractivity: 72.6118 cm^3
• Polarizability: 27.988255 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%