3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea

• ChemBase ID: 579336
• Molecular Formular: C12H16F3N3O3S
• Molecular Mass: 339.3339496
• Monoisotopic Mass: 339.08644705
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1ccc(C(F)(F)F)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O3S/c1-18(22(2,20)21)8-7-16-11(19)17-10-5-3-9(4-6-10)12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,19)
• InChIKey: IMKAHSQHYFPDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-[4-(trifluoromethyl)phenyl]urea
• Synonyms: N-methyl-N-{2-[({[4-(trifluoromethyl)phenyl]amino}carbonyl)amino]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7195129
• LogD (pH = 7.4): 0.7195126
• Log P: 0.7195129
• Molar Refractivity: 76.3594 cm^3
• Polarizability: 28.531832 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.42
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5