6-(cyanomethyl)-N,N-diethylpyridine-3-sulfonamide

• ChemBase ID: 266391
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: S(=O)(=O)(c1cnc(CC#N)cc1)N(CC)CC
• Canonical SMILES: N#CCc1ccc(cn1)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C11H15N3O2S/c1-3-14(4-2)17(15,16)11-6-5-10(7-8-12)13-9-11/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: ZRTGBIBXYZQPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyanomethyl)-N,N-diethylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-(cyanomethyl)-N,N-diethylpyridine-3-sulfonamide
• Synonyms: 6-(cyanomethyl)-N,N-diethylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD15209661
• PubChem SID: 164322301
• PubChem CID: 47002687

CALCULATED PROPERTIES

• Acid pKa: 11.665536
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60411763
• LogD (pH = 7.4): 0.6040961
• Log P: 0.60411966
• Molar Refractivity: 65.2645 cm^3
• Polarizability: 25.62881 Å^3
• Polar Surface Area: 74.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.47

Product Information

• Purity: 95%