2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

C20H23F3N2O4S — CID 24785185

IUPAC2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1cc(F)c(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c(F)c1
InChIInChI=1S/C20H23F3N2O4S/c1-20(2,3)13-8-15(22)19(16(23)9-13)29-11-18(26)24-10-12-5-6-17(14(21)7-12)25-30(4,27)28/h5-9,25H,10-11H2,1-4H3,(H,24,26)
InChIKeyNDHGXMBJWKAJCS-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.47
Rot. Bonds7

About 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide

2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 24785185) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID24785185
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCC(C)(C)c1cc(F)c(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c(F)c1
InChIInChI=1S/C20H23F3N2O4S/c1-20(2,3)13-8-15(22)19(16(23)9-13)29-11-18(26)24-10-12-5-6-17(14(21)7-12)25-30(4,27)28/h5-9,25H,10-11H2,1-4H3,(H,24,26)
InChIKeyNDHGXMBJWKAJCS-UHFFFAOYSA-N
XLogP3.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide (CID 24785185) is 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is CC(C)(C)c1cc(F)c(OCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c(F)c1.
What is the InChIKey of 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is NDHGXMBJWKAJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4S/c1-20(2,3)13-8-15(22)19(16(23)9-13)29-11-18(26)24-10-12-5-6-17(14(21)7-12)25-30(4,27)28/h5-9,25H,10-11H2,1-4H3,(H,24,26).
What are the key properties of 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide?
2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 444.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-difluorophenoxy)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 24785185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).