4-fluoro-3-(3-propylmorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 347082
• Molecular Formular: C14H19FN2O4S
• Molecular Mass: 330.3750632
• Monoisotopic Mass: 330.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(COCC2)CCC)c(cc1)F)N
• Canonical SMILES: CCCC1COCCN1C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H19FN2O4S/c1-2-3-10-9-21-7-6-17(10)14(18)12-8-11(22(16,19)20)4-5-13(12)15/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,16,19,20)
• InChIKey: YUBUKCUHGXHRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(3-propylmorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-(3-propylmorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: 4-fluoro-3-[(3-propylmorpholin-4-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1851022
• LogD (pH = 7.4): 1.1824176
• Log P: 1.1851366
• Molar Refractivity: 79.9224 cm^3
• Polarizability: 31.107855 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: -0.15
• LOG S: -2.79
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4