N-(pyridin-4-ylmethyl)methanesulfonamide hydrochloride

• ChemBase ID: 262893
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: S(=O)(=O)(NCc1ccncc1)C.Cl
• Canonical SMILES: CS(=O)(=O)NCc1ccncc1.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c1-12(10,11)9-6-7-2-4-8-5-3-7;/h2-5,9H,6H2,1H3;1H
• InChIKey: RJPPQZBFCZGYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)methanesulfonamide hydrochloride
• Synonyms: N-(pyridin-4-ylmethyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD13195914
• PubChem SID: 164318803
• PubChem CID: 45792191

CALCULATED PROPERTIES

• Acid pKa: 11.023144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91417724
• LogD (pH = 7.4): -0.80648166
• Log P: -0.80477273
• Molar Refractivity: 45.4193 cm^3
• Polarizability: 18.456137 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.687

Product Information

• Purity: 95%