3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 629436
• Molecular Formular: C15H20F3N3O3S
• Molecular Mass: 379.3978096
• Monoisotopic Mass: 379.11774718
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCN1CCCC1)NCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O3S/c16-15(17,18)11-19-14(22)12-4-3-5-13(10-12)25(23,24)20-6-9-21-7-1-2-8-21/h3-5,10,20H,1-2,6-9,11H2,(H,19,22)
• InChIKey: WQSDVKGFVYYVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-{[(2-pyrrolidin-1-ylethyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6963209
• LogD (pH = 7.4): 0.9232522
• Log P: 1.2568072
• Molar Refractivity: 88.0979 cm^3
• Polarizability: 33.39726 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.82
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7