2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide

C20H22F3NO7S — CID 123432725

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OC(C)C(=O)NC
InChIInChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(17(27)15-12(25)6-5-7-13(15)26)16(20(21,22)23)18(14)31-10(2)19(28)24-3/h8-10,15H,4-7H2,1-3H3,(H,24,28)
InChIKeyMXYYKGKLCFOKHS-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.13
Rot. Bonds7

About 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (PubChem CID 123432725) has the molecular formula C20H22F3NO7S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
PubChem CID123432725
Molecular FormulaC20H22F3NO7S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OC(C)C(=O)NC
InChIInChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(17(27)15-12(25)6-5-7-13(15)26)16(20(21,22)23)18(14)31-10(2)19(28)24-3/h8-10,15H,4-7H2,1-3H3,(H,24,28)
InChIKeyMXYYKGKLCFOKHS-UHFFFAOYSA-N
XLogP2.13
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (CID 123432725) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide is CCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OC(C)C(=O)NC.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The InChIKey is MXYYKGKLCFOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO7S/c1-4-32(29,30)14-9-8-11(17(27)15-12(25)6-5-7-13(15)26)16(20(21,22)23)18(14)31-10(2)19(28)24-3/h8-10,15H,4-7H2,1-3H3,(H,24,28).
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide has a molecular weight of 477.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide is sourced from PubChem (CID 123432725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).