2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

C20H23F3N2O4S — CID 24785436

IUPAC2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)C(F)(F)c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H23F3N2O4S/c1-13(2)20(22,23)15-5-7-16(8-6-15)29-12-19(26)24-11-14-4-9-18(17(21)10-14)25-30(3,27)28/h4-10,13,25H,11-12H2,1-3H3,(H,24,26)
InChIKeyGFZBJVNNWQKWSU-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.64
Rot. Bonds9

About 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 24785436) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID24785436
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)C(F)(F)c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C20H23F3N2O4S/c1-13(2)20(22,23)15-5-7-16(8-6-15)29-12-19(26)24-11-14-4-9-18(17(21)10-14)25-30(3,27)28/h4-10,13,25H,11-12H2,1-3H3,(H,24,26)
InChIKeyGFZBJVNNWQKWSU-UHFFFAOYSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (CID 24785436) is 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is CC(C)C(F)(F)c1ccc(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is GFZBJVNNWQKWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4S/c1-13(2)20(22,23)15-5-7-16(8-6-15)29-12-19(26)24-11-14-4-9-18(17(21)10-14)25-30(3,27)28/h4-10,13,25H,11-12H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 444.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-methylpropyl)phenoxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 24785436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).