N'-(2-fluoro-5-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanediamide

• ChemBase ID: 864889
• Molecular Formular: C15H22FN3O4S
• Molecular Mass: 359.4162832
• Monoisotopic Mass: 359.13150542
• SMILES: S(=O)(=O)(N(CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22FN3O4S/c1-11-4-5-12(16)13(10-11)18-15(21)7-6-14(20)17-8-9-19(2)24(3,22)23/h4-5,10H,6-9H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: IYWLXLGCGFBDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]succinamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-N'-{2-[methyl(methylsulfonyl)amino]ethyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15074678
• LogD (pH = 7.4): -0.15075804
• Log P: -0.15074661
• Molar Refractivity: 89.6821 cm^3
• Polarizability: 34.35206 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.64
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7