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

C21H24F3NO7S — CID 58403532

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(=O)(=O)CC)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C21H24F3NO7S/c1-4-25(3)16(28)11-32-20-15(33(30,31)5-2)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3
InChIKeyDNEGDOWMLQHKSM-UHFFFAOYSA-N
MW491.48 g/mol
LogP2.95
Rot. Bonds7

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (PubChem CID 58403532) has the molecular formula C21H24F3NO7S and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
PubChem CID58403532
Molecular FormulaC21H24F3NO7S
Molecular Weight491.48 g/mol
Exact Mass491.12
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)COc1c(S(=O)(=O)CC)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F
InChIInChI=1S/C21H24F3NO7S/c1-4-25(3)16(28)11-32-20-15(33(30,31)5-2)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3
InChIKeyDNEGDOWMLQHKSM-UHFFFAOYSA-N
XLogP2.95
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methoxy-N-methylacetamide
CID 123263052
2-[2-chloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonylphenoxy]-N-methylacetamide
CID 58403519
2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
CID 58403523
2-[hydroxy-[2-methyl-4-methylsulfinyl-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]cyclohexane-1,3-dione
CID 137429010
2-(2,6-dimethyl-4-sulfamoylphenoxy)-N-ethyl-N-methylacetamide
CID 82913111
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
5-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82921083
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
2-[4-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 43309389

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide (CID 58403532) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide is CCN(C)C(=O)COc1c(S(=O)(=O)CC)ccc(C(O)=C2C(=O)CCCC2=O)c1C(F)(F)F.
What is the InChIKey of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
The InChIKey is DNEGDOWMLQHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO7S/c1-4-25(3)16(28)11-32-20-15(33(30,31)5-2)10-9-12(18(20)21(22,23)24)19(29)17-13(26)7-6-8-14(17)27/h9-10,29H,4-8,11H2,1-3H3.
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide has a molecular weight of 491.48 g/mol, XLogP of 2.95, 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-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 58403532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).