N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide

• ChemBase ID: 90020
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: N(C(=O)c1cccnc1S(=O)(=O)N)(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1S(=O)(=O)N)C
• InChI: InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14)
• InChIKey: WYFKZPLSYVJLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-sulfamoylpyridine-3-carboxamide
• Synonyms: 2-(aminosulfonyl)-N,N-dimethylnicotinamide; N,N-Dimethyl-2-sulphamoylpyridine-3-carboxamide; 2-(Aminosulphonyl)-3-(dimethylcarbamoyl)pyridine; N,N-Dimethyl-2-sulphamoylnicotinamide

Database IDs

• CAS Number: 112006-75-4
• MDL Number: MFCD03265507
• PubChem SID: 162076875
• PubChem CID: 14346876

CALCULATED PROPERTIES

• Acid pKa: 8.272679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.74659467
• LogD (pH = 7.4): -0.7939948
• Log P: -0.7459459
• Molar Refractivity: 55.2443 cm^3
• Polarizability: 21.357025 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.342

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%