6-amino-N-tert-butylpyridine-3-sulfonamide

• ChemBase ID: 114793
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1cnc(cc1)N)NC(C)(C)C
• Canonical SMILES: Nc1ccc(cn1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C9H15N3O2S/c1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h4-6,12H,1-3H3,(H2,10,11)
• InChIKey: HPDHKHFOADQBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-tert-butylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-amino-N-tert-butylpyridine-3-sulfonamide
• Synonyms: 6-Amino-N-(tert-butyl)pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD07440123
• PubChem SID: 162101073
• PubChem CID: 7147155

CALCULATED PROPERTIES

• Acid pKa: 10.242299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40411177
• LogD (pH = 7.4): 0.40421033
• Log P: 0.40477145
• Molar Refractivity: 59.7752 cm^3
• Polarizability: 23.246723 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.711

Product Information

• Purity: 95+%