N-(pyridin-3-ylmethyl)aminosulfonamide

• ChemBase ID: 255236
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: S(=O)(=O)(NCc1cnccc1)N
• Canonical SMILES: NS(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C6H9N3O2S/c7-12(10,11)9-5-6-2-1-3-8-4-6/h1-4,9H,5H2,(H2,7,10,11)
• InChIKey: VGICHQWDAIZSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)aminosulfonamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)aminosulfonamide
• Synonyms: N-(pyridin-3-ylmethyl)sulfamide

Database IDs

• MDL Number: MFCD09971496
• PubChem SID: 164311146
• PubChem CID: 21041241

CALCULATED PROPERTIES

• Acid pKa: 10.962486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3324262
• LogD (pH = 7.4): -1.2619328
• Log P: -1.2608272
• Molar Refractivity: 44.194 cm^3
• Polarizability: 18.157295 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -1.023

Product Information

• Purity: 95%