6-amino-N,N-diethylpyridine-3-sulfonamide

• ChemBase ID: 114788
• Molecular Formular: C9H15N3O2S
• Molecular Mass: 229.2993
• Monoisotopic Mass: 229.08849774
• SMILES: S(=O)(=O)(c1cnc(cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(nc1)N)CC
• InChI: InChI=1S/C9H15N3O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3,(H2,10,11)
• InChIKey: XRGXNSPBNZUGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N,N-diethylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-amino-N,N-diethylpyridine-3-sulfonamide
• Synonyms: 6-Amino-pyridine-3-sulfonic acid diethylamide

Database IDs

• CAS Number: 94924-81-9
• MDL Number: MFCD06307597
• PubChem SID: 162099686
• PubChem CID: 5267750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28746292
• LogD (pH = 7.4): 0.2880957
• Log P: 0.2881038
• Molar Refractivity: 60.3635 cm^3
• Polarizability: 23.246601 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.166

Product Information

• Purity: 95+%