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

• ChemBase ID: 524015
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: c1(c2c3c(non3)ccc2)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cccc2c1non2)C
• InChI: InChI=1S/C19H21N5O3S/c1-11(2)23-28(25,26)13-8-9-17-16(10-13)20-19(24(17)12(3)4)14-6-5-7-15-18(14)22-27-21-15/h5-12,23H,1-4H3
• InChIKey: XAPKELUYGPJSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.23259
• LogD (pH = 7.4): 3.233079
• Log P: 3.2344458
• Molar Refractivity: 116.433 cm^3
• Polarizability: 43.810143 Å^3
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.87
• LOG S: -6.73
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 4