N-(pyridin-3-yl)ethane-1-sulfonamide

• ChemBase ID: 263937
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(Nc1cnccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C7H10N2O2S/c1-2-12(10,11)9-7-4-3-5-8-6-7/h3-6,9H,2H2,1H3
• InChIKey: DRODQORDGNOZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(pyridin-3-yl)ethanesulfonamide
• Synonyms: N-(pyridin-3-yl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD03381351
• PubChem SID: 164319847
• PubChem CID: 4380737

CALCULATED PROPERTIES

• Acid pKa: 9.077525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36490038
• LogD (pH = 7.4): -0.37033594
• Log P: -0.36229026
• Molar Refractivity: 45.4567 cm^3
• Polarizability: 18.454548 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.613

Product Information

• Purity: 95%