1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 421339
• Molecular Formular: C10H12F3N3O3S
• Molecular Mass: 311.2807896
• Monoisotopic Mass: 311.05514692
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC(F)(F)F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C10H12F3N3O3S/c1-14-20(18,19)8-4-2-3-7(5-8)16-9(17)15-6-10(11,12)13/h2-5,14H,6H2,1H3,(H2,15,16,17)
• InChIKey: QHIUFYWSHMVHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 1-[3-(methylsulfamoyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-methyl-3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032757
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8858785
• LogD (pH = 7.4): 0.88499457
• Log P: 0.88588977
• Molar Refractivity: 66.9991 cm^3
• Polarizability: 24.925152 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.92
• LOG S: -2.26
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4