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

• ChemBase ID: 409764
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)C(O)CO
• Canonical SMILES: OCC(c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)O
• InChI: InChI=1S/C15H23N3O4S/c1-9(2)17-23(21,22)11-5-6-13-12(7-11)16-15(14(20)8-19)18(13)10(3)4/h5-7,9-10,14,17,19-20H,8H2,1-4H3
• InChIKey: GZWLPLFQOFQPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855731
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6859461
• LogD (pH = 7.4): 0.68596166
• Log P: 0.6873238
• Molar Refractivity: 87.4351 cm^3
• Polarizability: 35.82799 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.4
• LOG S: -2.44
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5