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

• ChemBase ID: 50019
• Molecular Formular: C12H10ClFN2O2S
• Molecular Mass: 300.7364032
• Monoisotopic Mass: 300.01355447
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H10ClFN2O2S/c13-11-6-5-10(7-12(11)15)19(17,18)16-9-3-1-8(14)2-4-9/h1-7,16H,15H2
• InChIKey: UCUJPTFAXYXFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12737294
• PubChem SID: 162054782
• PubChem CID: 29276175

CALCULATED PROPERTIES

• Acid pKa: 7.926777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3772833
• LogD (pH = 7.4): 2.280166
• Log P: 2.3787317
• Molar Refractivity: 72.6118 cm^3
• Polarizability: 27.972336 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