N,1-bis(propan-2-yl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 844962
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1ccncc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1ccncc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)21-25(23,24)15-5-6-17-16(11-15)20-18(22(17)13(3)4)14-7-9-19-10-8-14/h5-13,21H,1-4H3
• InChIKey: PYLFMWVFIBVUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-bis(propan-2-yl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-sulfonamide
• Synonyms: N,1-diisopropyl-2-pyridin-4-yl-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6450226
• LogD (pH = 7.4): 2.665126
• Log P: 2.6667507
• Molar Refractivity: 108.1993 cm^3
• Polarizability: 40.26242 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.39
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4