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

C20H22F3NO8S — CID 123263052

IUPAC2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)OC
InChIInChI=1S/C20H22F3NO8S/c1-4-33(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)32-10-15(27)24(2)31-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyWVQVYKWLSJTPPS-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.02
Rot. Bonds8

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

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide (PubChem CID 123263052) has the molecular formula C20H22F3NO8S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
PubChem CID123263052
Molecular FormulaC20H22F3NO8S
Molecular Weight493.46 g/mol
Exact Mass493.10
IUPAC Name2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)OC
InChIInChI=1S/C20H22F3NO8S/c1-4-33(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)32-10-15(27)24(2)31-3/h8-9,16H,4-7,10H2,1-3H3
InChIKeyWVQVYKWLSJTPPS-UHFFFAOYSA-N
XLogP2.02
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
CID 141247139
2-[2-methylsulfanyl-4-(trifluoromethyl)-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
CID 91156665
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CID 54455763
2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
CID 58403519
2-[2,4-dibromo-3-(cyclobutylmethoxy)benzoyl]cyclohexane-1,3-dione
CID 22609152
2-chloro-3-(cyclopentylmethoxy)-4-ethylsulfonylbenzoic acid
CID 15906663
N-methoxy-N-methyl-2-(4-methylphenoxy)acetamide
CID 59178255
2-(3,5-difluorophenoxy)-N-methoxy-N-methylacetamide
CID 91620381
2-[4-chloro-2-(2-methoxyiminoethylsulfanyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl]cyclohexane-1,3-dione
CID 72642182
N-methoxy-N-methyl-2-[4-(2,2,2-trifluoroethylsulfonyl)phenyl]acetamide
CID 56806428

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide (CID 123263052) is 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide is CCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)OC.
What is the InChIKey of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The InChIKey is WVQVYKWLSJTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO8S/c1-4-33(29,30)14-9-8-11(18(28)16-12(25)6-5-7-13(16)26)17(20(21,22)23)19(14)32-10-15(27)24(2)31-3/h8-9,16H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide has a molecular weight of 493.46 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 123263052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).