5-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 562477
• Molecular Formular: C17H14N4O2S2
• Molecular Mass: 370.44866
• Monoisotopic Mass: 370.05581771
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)Cc1cc2c(nsn2)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14N4O2S2/c1-25(22,23)14-5-3-13(4-6-14)17-18-8-9-21(17)11-12-2-7-15-16(10-12)20-24-19-15/h2-10H,11H2,1H3
• InChIKey: XAYZDVVNSPUFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[2-(4-methanesulfonylphenyl)imidazol-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68312
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2844791
• LogD (pH = 7.4): 2.7954547
• Log P: 2.8116329
• Molar Refractivity: 108.1097 cm^3
• Polarizability: 39.201622 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.41
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4