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

C19H20F3NO7S — CID 58403524

IUPAC2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h7-8,27H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyFHKIEVLUGIULGN-UHFFFAOYSA-N
MW463.43 g/mol
LogP2.21
Rot. Bonds6

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

2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide (PubChem CID 58403524) has the molecular formula C19H20F3NO7S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide
PubChem CID58403524
Molecular FormulaC19H20F3NO7S
Molecular Weight463.43 g/mol
Exact Mass463.09
IUPAC Name2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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/h7-8,27H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyFHKIEVLUGIULGN-UHFFFAOYSA-N
XLogP2.21
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide (CID 58403524) is 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-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-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
The InChIKey is FHKIEVLUGIULGN-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/h7-8,27H,3-6,9H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide?
2-[3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-6-ethylsulfonyl-2-(trifluoromethyl)phenoxy]-N-methylacetamide has a molecular weight of 463.43 g/mol, XLogP of 2.21, 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-methylacetamide is sourced from PubChem (CID 58403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).