3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 597221
• Molecular Formular: C23H28FN3O5S
• Molecular Mass: 477.5489232
• Monoisotopic Mass: 477.17337023
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)N
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2ccc(cc2)S(=O)(=O)N)CCC(=O)N1)F
• InChI: InChI=1S/C23H28FN3O5S/c1-32-18-4-7-20(24)17(14-18)15-23(12-9-22(29)27-23)11-8-21(28)26-13-10-16-2-5-19(6-3-16)33(25,30)31/h2-7,14H,8-13,15H2,1H3,(H,26,28)(H,27,29)(H2,25,30,31)
• InChIKey: DWERDUILEKYHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223472
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4416399
• LogD (pH = 7.4): 1.44107
• Log P: 1.4416473
• Molar Refractivity: 121.6483 cm^3
• Polarizability: 47.561825 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.11
• LOG S: -2.59
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 9