3-(2-benzylmorpholine-4-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 721272
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(OCC2)Cc2ccccc2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCOC(C1)Cc1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O4S/c19-17-7-6-15(26(20,23)24)11-16(17)18(22)21-8-9-25-14(12-21)10-13-4-2-1-3-5-13/h1-7,11,14H,8-10,12H2,(H2,20,23,24)
• InChIKey: GQYGZVNEMJYIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzylmorpholine-4-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-benzylmorpholine-4-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-[(2-benzyl-4-morpholinyl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8743376
• LogD (pH = 7.4): 1.8716547
• Log P: 1.8743719
• Molar Refractivity: 95.4164 cm^3
• Polarizability: 36.944736 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.32
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4