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

C20H22F3NO8S — CID 58403527

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h8-9,28H,4-7,10H2,1-3H3
InChIKeyMSDWYZLHURYTCD-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.49
Rot. Bonds7

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide (PubChem CID 58403527) has the molecular formula C20H22F3NO8S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
PubChem CID58403527
Molecular FormulaC20H22F3NO8S
Molecular Weight493.46 g/mol
Exact Mass493.10
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h8-9,28H,4-7,10H2,1-3H3
InChIKeyMSDWYZLHURYTCD-UHFFFAOYSA-N
XLogP2.49
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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,N-dimethylacetamide
CID 53348213
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403518
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
CID 58403524
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 58403528
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 58403530
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 58403532
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403533
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 58403534
Methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
CID 58403536
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 67328039
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-sulfanyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 68252759
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-methylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 123217968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide (CID 58403527) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
The InChIKey is MSDWYZLHURYTCD-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/h8-9,28H,4-7,10H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide has a molecular weight of 493.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 58403527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).