3-(1,4-diazepane-1-sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 426253
• Molecular Formular: C14H18F3N3O3S
• Molecular Mass: 365.3712296
• Monoisotopic Mass: 365.10209711
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCCC1)NCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O3S/c15-14(16,17)10-19-13(21)11-3-1-4-12(9-11)24(22,23)20-7-2-5-18-6-8-20/h1,3-4,9,18H,2,5-8,10H2,(H,19,21)
• InChIKey: LABBBNDKAXXFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-diazepane-1-sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-(1,4-diazepane-1-sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-(1,4-diazepan-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.39

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.88661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8803477
• LogD (pH = 7.4): -0.14632408
• Log P: 0.5800727
• Molar Refractivity: 83.0553 cm^3
• Polarizability: 31.590662 Å^3
• Polar Surface Area: 78.51 Å^2