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

C20H22F3NO7S — CID 58403528

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h8-10,27H,4-7H2,1-3H3,(H,24,28)
InChIKeyJGHUPSLLAVRIRZ-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.60
Rot. Bonds6

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (PubChem CID 58403528) has the molecular formula C20H22F3NO7S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
PubChem CID58403528
Molecular FormulaC20H22F3NO7S
Molecular Weight477.46 g/mol
Exact Mass477.11
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h8-10,27H,4-7H2,1-3H3,(H,24,28)
InChIKeyJGHUPSLLAVRIRZ-UHFFFAOYSA-N
XLogP2.60
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxy-N-methylacetamide
CID 58403527
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
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
2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N,N-diethylacetamide
CID 123259400

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide (CID 58403528) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
The InChIKey is JGHUPSLLAVRIRZ-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/h8-10,27H,4-7H2,1-3H3,(H,24,28).
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide has a molecular weight of 477.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide is sourced from PubChem (CID 58403528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).