6-amino-N-(propan-2-yl)pyridine-3-sulfonamide

• ChemBase ID: 114792
• Molecular Formular: C8H13N3O2S
• Molecular Mass: 215.27272
• Monoisotopic Mass: 215.07284767
• SMILES: S(=O)(=O)(c1cnc(cc1)N)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C8H13N3O2S/c1-6(2)11-14(12,13)7-3-4-8(9)10-5-7/h3-6,11H,1-2H3,(H2,9,10)
• InChIKey: YOOFHWLJWYTQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-(propan-2-yl)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-amino-N-isopropylpyridine-3-sulfonamide
• Synonyms: 6-Amino-N-isopropylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD07440122
• PubChem SID: 162100250
• PubChem CID: 7147153

CALCULATED PROPERTIES

• Acid pKa: 10.2517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12353348
• LogD (pH = 7.4): 0.12364546
• Log P: 0.12419478
• Molar Refractivity: 55.137 cm^3
• Polarizability: 21.416267 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.304

Product Information

• Purity: 95+%