1-cyano-N,N-dimethylmethanesulfonamide

• ChemBase ID: 165022
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: N(S(=O)(=O)CC#N)(C)C
• Canonical SMILES: CN(S(=O)(=O)CC#N)C
• InChI: InChI=1S/C4H8N2O2S/c1-6(2)9(7,8)4-3-5/h4H2,1-2H3
• InChIKey: HYLLRLMSCNHPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N,N-dimethylmethanesulfonamide
• IUPAC Traditional name: 1-cyano-N,N-dimethylmethanesulfonamide
• Synonyms: 1-Cyano-N,N-dimethylmethanesulfonamide

Database IDs

• CAS Number: 926265-18-1
• PubChem SID: 162259155
• PubChem CID: 39733769

CALCULATED PROPERTIES

• Acid pKa: 9.312802
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0954642
• LogD (pH = 7.4): -1.1006633
• Log P: -1.0953976
• Molar Refractivity: 33.2956 cm^3
• Polarizability: 13.375513 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C979350

A sulfonamide derivative used in the preparation of antibiotics and other pharmaceutical compounds.