N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide

• ChemBase ID: 540826
• Molecular Formular: C14H19F3N2O3S
• Molecular Mass: 352.3724696
• Monoisotopic Mass: 352.10684814
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2O3S/c1-18(2)23(20,21)19-6-7-22-13(10-19)9-11-4-3-5-12(8-11)14(15,16)17/h3-5,8,13H,6-7,9-10H2,1-2H3
• InChIKey: GHVCWSFPKYSSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-sulfonamide
• Synonyms: N,N-dimethyl-2-[3-(trifluoromethyl)benzyl]-4-morpholinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6356485
• LogD (pH = 7.4): 1.6356498
• Log P: 1.6356498
• Molar Refractivity: 80.5144 cm^3
• Polarizability: 31.231133 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -4.85
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2