4-amino-N-(2,4-difluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 96301
• Molecular Formular: C12H10F2N2O2S
• Molecular Mass: 284.2818064
• Monoisotopic Mass: 284.04310501
• SMILES: S(=O)(=O)(c1ccc(cc1)N)Nc1ccc(cc1F)F
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C12H10F2N2O2S/c13-8-1-6-12(11(14)7-8)16-19(17,18)10-4-2-9(15)3-5-10/h1-7,16H,15H2
• InChIKey: LYWJIXGZACXKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,4-difluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,4-difluorophenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(2,4-difluorophenyl)benzene-1-sulfonamide; 4-Amino-N-(2,4-difluorophenyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD01935782
• PubChem SID: 162082950
• PubChem CID: 2781278

CALCULATED PROPERTIES

• Acid pKa: 8.984502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9171199
• LogD (pH = 7.4): 1.9075139
• Log P: 1.917389
• Molar Refractivity: 68.0234 cm^3
• Polarizability: 25.794895 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.804

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%