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

• ChemBase ID: 727787
• Molecular Formular: C18H25N5O2S2
• Molecular Mass: 407.5534
• Monoisotopic Mass: 407.14496707
• SMILES: c1(c2sc(nc2)N(C)C)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cnc(s1)N(C)C)C
• InChI: InChI=1S/C18H25N5O2S2/c1-11(2)21-27(24,25)13-7-8-15-14(9-13)20-17(23(15)12(3)4)16-10-19-18(26-16)22(5)6/h7-12,21H,1-6H3
• InChIKey: PBCBRYYEOVEMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.331247
• LogD (pH = 7.4): 3.330859
• Log P: 3.3322158
• Molar Refractivity: 119.2506 cm^3
• Polarizability: 43.767067 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -5.7
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5