N-[4-fluoro-3-(2-methylpropanamido)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 444081
• Molecular Formular: C15H20FN3O4S
• Molecular Mass: 357.4004032
• Monoisotopic Mass: 357.11585536
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(NC(=O)C(C)C)c(cc2)F)CC1
• Canonical SMILES: O=C(C(C)C)Nc1cc(ccc1F)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H20FN3O4S/c1-10(2)14(20)18-13-9-11(3-4-12(13)16)17-15(21)19-5-7-24(22,23)8-6-19/h3-4,9-10H,5-8H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: IZKSWOQJMMPBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[4-fluoro-3-(isobutyrylamino)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6090538
• LogD (pH = 7.4): 0.6090354
• Log P: 0.609054
• Molar Refractivity: 89.2737 cm^3
• Polarizability: 33.704918 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.89
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3