N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 689686
• Molecular Formular: C8H14N4O3S
• Molecular Mass: 246.28676
• Monoisotopic Mass: 246.07866133
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1ncc[nH]1
• Canonical SMILES: O=C(c1ncc[nH]1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C8H14N4O3S/c1-12(2)16(14,15)6-5-11-8(13)7-9-3-4-10-7/h3-4H,5-6H2,1-2H3,(H,9,10)(H,11,13)
• InChIKey: AYACWULQLVEEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-1H-imidazole-2-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.803021
• LogD (pH = 7.4): -1.8020527
• Log P: -1.8005961
• Molar Refractivity: 58.4802 cm^3
• Polarizability: 22.82395 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.866697

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -1.69
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4