N-[3-(aminomethyl)pyridin-2-yl]aminosulfonamide

• ChemBase ID: 255683
• Molecular Formular: C6H10N4O2S
• Molecular Mass: 202.2342
• Monoisotopic Mass: 202.05244658
• SMILES: S(=O)(=O)(Nc1c(CN)cccn1)N
• Canonical SMILES: NCc1cccnc1NS(=O)(=O)N
• InChI: InChI=1S/C6H10N4O2S/c7-4-5-2-1-3-9-6(5)10-13(8,11)12/h1-3H,4,7H2,(H,9,10)(H2,8,11,12)
• InChIKey: QZSBTGZRTITYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)pyridin-2-yl]aminosulfonamide
• IUPAC Traditional name: N-[3-(aminomethyl)pyridin-2-yl]aminosulfonamide
• Synonyms: N-[3-(aminomethyl)pyridin-2-yl]sulfamide

Database IDs

• MDL Number: MFCD09971648
• PubChem SID: 164311593
• PubChem CID: 25343317

CALCULATED PROPERTIES

• Acid pKa: 8.165274
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3204207
• LogD (pH = 7.4): -2.7634392
• Log P: -2.3405304
• Molar Refractivity: 48.1459 cm^3
• Polarizability: 19.682037 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.718

Product Information

• Purity: 95%