N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide

• ChemBase ID: 592592
• Molecular Formular: C21H22FN3O4S2
• Molecular Mass: 463.5454832
• Monoisotopic Mass: 463.10357642
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)CCSC)cccc1)c1cc(F)ccc1
• Canonical SMILES: CSCCC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O4S2/c1-14-19(13-23-20(26)10-11-30-2)24-21(29-14)17-8-3-4-9-18(17)25-31(27,28)16-7-5-6-15(22)12-16/h3-9,12,25H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: YJAVOLTWXRTLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-(methylsulfanyl)propanamide
• Synonyms: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.006321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.842275
• LogD (pH = 7.4): 2.4210317
• Log P: 2.8540661
• Molar Refractivity: 128.5435 cm^3
• Polarizability: 46.397583 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -5.49
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7