N-(5-amino-2-fluorophenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 256576
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1F)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C13H13FN2O2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-8-10(15)4-7-12(13)14/h2-8,16H,15H2,1H3
• InChIKey: YRUCDVJOJWKISE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-methylbenzenesulfonamide
• Synonyms: N-(5-amino-2-fluorophenyl)-4-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09049316
• PubChem SID: 164312486
• PubChem CID: 16776863

CALCULATED PROPERTIES

• Acid pKa: 8.55908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2804453
• LogD (pH = 7.4): 2.262328
• Log P: 2.2881086
• Molar Refractivity: 72.8482 cm^3
• Polarizability: 27.78903 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.827

Product Information

• Purity: 95%