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

C19H20F3NO7S — CID 123570530

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)NC
InChIInChI=1S/C19H20F3NO7S/c1-3-31(28,29)13-8-7-10(17(27)15-11(24)5-4-6-12(15)25)16(19(20,21)22)18(13)30-9-14(26)23-2/h7-8,15H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyDJDVHUYPSZVHLD-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.74
Rot. Bonds7

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

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide (PubChem CID 123570530) has the molecular formula C19H20F3NO7S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
PubChem CID123570530
Molecular FormulaC19H20F3NO7S
Molecular Weight463.43 g/mol
Exact Mass463.09
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)NC
InChIInChI=1S/C19H20F3NO7S/c1-3-31(28,29)13-8-7-10(17(27)15-11(24)5-4-6-12(15)25)16(19(20,21)22)18(13)30-9-14(26)23-2/h7-8,15H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyDJDVHUYPSZVHLD-UHFFFAOYSA-N
XLogP1.74
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.74
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-methylacetamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide (CID 123570530) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide is CCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)NC.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
The InChIKey is DJDVHUYPSZVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO7S/c1-3-31(28,29)13-8-7-10(17(27)15-11(24)5-4-6-12(15)25)16(19(20,21)22)18(13)30-9-14(26)23-2/h7-8,15H,3-6,9H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide has a molecular weight of 463.43 g/mol, XLogP of 1.74, 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-methylacetamide is sourced from PubChem (CID 123570530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).