4-(6-chloro-1H-1,3-benzodiazol-2-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 714266
• Molecular Formular: C14H12ClN3O2S
• Molecular Mass: 321.78198
• Monoisotopic Mass: 321.03387532
• SMILES: S(=O)(=O)(c1ccc(c2nc3c([nH]2)cc(cc3)Cl)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C14H12ClN3O2S/c1-16-21(19,20)11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3,(H,17,18)
• InChIKey: SVZHNPLNUCEFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-1H-1,3-benzodiazol-2-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-chloro-3H-1,3-benzodiazol-2-yl)-N-methylbenzenesulfonamide
• Synonyms: 4-(6-chloro-1H-benzimidazol-2-yl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6046739
• LogD (pH = 7.4): 2.7154284
• Log P: 2.7180257
• Molar Refractivity: 91.9295 cm^3
• Polarizability: 33.886803 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.48
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2