5-amino-N-(4-bromophenyl)-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 257480
• Molecular Formular: C12H10BrFN2O2S
• Molecular Mass: 345.1874032
• Monoisotopic Mass: 343.96303879
• SMILES: S(=O)(=O)(c1cc(N)ccc1F)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1F
• InChI: InChI=1S/C12H10BrFN2O2S/c13-8-1-4-10(5-2-8)16-19(17,18)12-7-9(15)3-6-11(12)14/h1-7,16H,15H2
• InChIKey: GGYSBLFCCKKRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-bromophenyl)-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-bromophenyl)-2-fluorobenzenesulfonamide
• Synonyms: 5-amino-N-(4-bromophenyl)-2-fluorobenzenesulfonamide

Database IDs

• MDL Number: MFCD11505452
• PubChem SID: 164313390
• PubChem CID: 39870104

CALCULATED PROPERTIES

• Acid pKa: 6.6828527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.518934
• LogD (pH = 7.4): 1.9527297
• Log P: 2.5434396
• Molar Refractivity: 75.4298 cm^3
• Polarizability: 28.958248 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%