N-tert-butyl-6-chloropyridine-3-sulfonamide

• ChemBase ID: 252579
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NC(C)(C)C
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C9H13ClN2O2S/c1-9(2,3)12-15(13,14)7-4-5-8(10)11-6-7/h4-6,12H,1-3H3
• InChIKey: IMOXXBWDLRALIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-6-chloropyridine-3-sulfonamide
• IUPAC Traditional name: N-tert-butyl-6-chloropyridine-3-sulfonamide
• Synonyms: N-(tert-butyl)-6-chloropyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD06292983
• PubChem SID: 164308489
• PubChem CID: 4729821

CALCULATED PROPERTIES

• Acid pKa: 8.990542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4633374
• LogD (pH = 7.4): 1.4537228
• Log P: 1.4634618
• Molar Refractivity: 60.6274 cm^3
• Polarizability: 24.07739 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%