1-cyano-N-[(3,4-dimethoxyphenyl)methyl]methanesulfonamide

• ChemBase ID: 271842
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(CC#N)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CCS(=O)(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14N2O4S/c1-16-10-4-3-9(7-11(10)17-2)8-13-18(14,15)6-5-12/h3-4,7,13H,6,8H2,1-2H3
• InChIKey: IZXQTMJHDPXALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-[(3,4-dimethoxyphenyl)methyl]methanesulfonamide
• IUPAC Traditional name: 1-cyano-N-[(3,4-dimethoxyphenyl)methyl]methanesulfonamide
• Synonyms: -cyano-N-[(3,4-dimethoxyphenyl)methyl]methanesulfonamide

Database IDs

• MDL Number: MFCD16523343
• PubChem SID: 164327752
• PubChem CID: 50989206

CALCULATED PROPERTIES

• Acid pKa: 9.093423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08995163
• LogD (pH = 7.4): 0.081775874
• Log P: 0.09005696
• Molar Refractivity: 65.9379 cm^3
• Polarizability: 26.127901 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%