3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 471380
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C(C)C)CCC(=O)N)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)CCC(=O)N)C
• InChI: InChI=1S/C16H24N4O3S/c1-10(2)19-24(22,23)12-5-6-14-13(9-12)18-16(8-7-15(17)21)20(14)11(3)4/h5-6,9-11,19H,7-8H2,1-4H3,(H2,17,21)
• InChIKey: NZXRLAFLPDXYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-5-[(propan-2-yl)sulfamoyl]-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: 3-[1-isopropyl-5-(isopropylsulfamoyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: 3-{1-isopropyl-5-[(isopropylamino)sulfonyl]-1H-benzimidazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99346095
• LogD (pH = 7.4): 0.9992056
• Log P: 1.0006378
• Molar Refractivity: 92.4108 cm^3
• Polarizability: 37.62941 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -3.04
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6