4-amino-N-(6-methylpyridin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 264777
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: S(=O)(=O)(Nc1nc(ccc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cccc(n1)C
• InChI: InChI=1S/C12H13N3O2S/c1-9-3-2-4-12(14-9)15-18(16,17)11-7-5-10(13)6-8-11/h2-8H,13H2,1H3,(H,14,15)
• InChIKey: ZGBQIFSPFDBQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(6-methylpyridin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(6-methylpyridin-2-yl)benzenesulfonamide
• Synonyms: 4-amino-N-(6-methylpyridin-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD07365056
• PubChem SID: 164320687
• PubChem CID: 4778160

CALCULATED PROPERTIES

• Acid pKa: 6.245666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0717598
• LogD (pH = 7.4): 0.3745199
• Log P: 1.1401404
• Molar Refractivity: 70.3387 cm^3
• Polarizability: 27.208355 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%