3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 386992
• Molecular Formular: C14H18F3N3O4S
• Molecular Mass: 381.3706296
• Monoisotopic Mass: 381.09701173
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C14H18F3N3O4S/c1-18-12(21)6-7-20(2)25(23,24)11-5-3-4-10(8-11)13(22)19-9-14(15,16)17/h3-5,8H,6-7,9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XXQILAMYZIZFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-{methyl[2-(methylcarbamoyl)ethyl]sulfamoyl}-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-({methyl[3-(methylamino)-3-oxopropyl]amino}sulfonyl)-N-(2,2,2-trifluoroethyl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8346815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18777072
• LogD (pH = 7.4): 0.18777066
• Log P: 0.18777081
• Molar Refractivity: 84.9374 cm^3
• Polarizability: 32.116753 Å^3
• Polar Surface Area: 95.58 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: 0.97
• LOG S: -2.81
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7