2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

C20H21FN2O6S — CID 69381853

IUPAC2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)COC2=COC(Cc3ccccc3)O2)cc1F
InChIInChI=1S/C20H21FN2O6S/c1-30(25,26)23-17-8-7-15(9-16(17)21)11-22-18(24)12-27-20-13-28-19(29-20)10-14-5-3-2-4-6-14/h2-9,13,19,23H,10-12H2,1H3,(H,22,24)
InChIKeyXCKWJGFKVXVQHT-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.24
Rot. Bonds9

About 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 69381853) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID69381853
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCS(=O)(=O)Nc1ccc(CNC(=O)COC2=COC(Cc3ccccc3)O2)cc1F
InChIInChI=1S/C20H21FN2O6S/c1-30(25,26)23-17-8-7-15(9-16(17)21)11-22-18(24)12-27-20-13-28-19(29-20)10-14-5-3-2-4-6-14/h2-9,13,19,23H,10-12H2,1H3,(H,22,24)
InChIKeyXCKWJGFKVXVQHT-UHFFFAOYSA-N
XLogP2.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (CID 69381853) is 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is CS(=O)(=O)Nc1ccc(CNC(=O)COC2=COC(Cc3ccccc3)O2)cc1F.
What is the InChIKey of 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is XCKWJGFKVXVQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-30(25,26)23-17-8-7-15(9-16(17)21)11-22-18(24)12-27-20-13-28-19(29-20)10-14-5-3-2-4-6-14/h2-9,13,19,23H,10-12H2,1H3,(H,22,24).
What are the key properties of 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 436.46 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 69381853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).