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

• ChemBase ID: 231957
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C13H13FN2O2S/c1-9-2-5-11(15)8-13(9)19(17,18)16-12-6-3-10(14)4-7-12/h2-8,16H,15H2,1H3
• InChIKey: KWOSUXSOLPIXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-fluorophenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(4-fluoro-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03986059
• PubChem SID: 164287867
• PubChem CID: 3772597

CALCULATED PROPERTIES

• Acid pKa: 7.997679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2860413
• LogD (pH = 7.4): 2.2026396
• Log P: 2.2881086
• Molar Refractivity: 72.8482 cm^3
• Polarizability: 27.788595 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%