2-[2-(methylsulfanyl)ethyl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 523120
• Molecular Formular: C16H25N3O2S2
• Molecular Mass: 355.5186
• Monoisotopic Mass: 355.13881906
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCSC)NC(C)C
• Canonical SMILES: CSCCc1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C16H25N3O2S2/c1-11(2)18-23(20,21)13-6-7-15-14(10-13)17-16(8-9-22-5)19(15)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
• InChIKey: YIFHWTNLMVGENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)ethyl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-[2-(methylsulfanyl)ethyl]-1,3-benzodiazole-5-sulfonamide
• Synonyms: N,1-diisopropyl-2-[2-(methylthio)ethyl]-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0039577
• LogD (pH = 7.4): 3.0390348
• Log P: 3.040861
• Molar Refractivity: 96.7765 cm^3
• Polarizability: 39.39245 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.84
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6