methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate

C23H26F3NO8S2 — CID 58403536

IUPACmethyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
SMILESCCS(=O)(=O)c1ccc(C(=O)C2=C(SCC(=O)OC)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C
InChIInChI=1S/C23H26F3NO8S2/c1-5-37(32,33)16-10-9-13(20(23(24,25)26)22(16)35-11-17(29)27(2)3)21(31)19-14(28)7-6-8-15(19)36-12-18(30)34-4/h9-10H,5-8,11-12H2,1-4H3
InChIKeyDXLKODRBUOHRSC-UHFFFAOYSA-N
MW565.59 g/mol
LogP3.06
Rot. Bonds10

About methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate

methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate (PubChem CID 58403536) has the molecular formula C23H26F3NO8S2 and a molecular weight of 565.59 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
PubChem CID58403536
Molecular FormulaC23H26F3NO8S2
Molecular Weight565.59 g/mol
Exact Mass565.11
IUPAC Namemethyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
SMILESCCS(=O)(=O)c1ccc(C(=O)C2=C(SCC(=O)OC)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C
InChIInChI=1S/C23H26F3NO8S2/c1-5-37(32,33)16-10-9-13(20(23(24,25)26)22(16)35-11-17(29)27(2)3)21(31)19-14(28)7-6-8-15(19)36-12-18(30)34-4/h9-10H,5-8,11-12H2,1-4H3
InChIKeyDXLKODRBUOHRSC-UHFFFAOYSA-N
XLogP3.06
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', '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-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
Methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-sulfanyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate
CID 68252752
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 methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate (CID 58403536) is methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate is CCS(=O)(=O)c1ccc(C(=O)C2=C(SCC(=O)OC)CCCC2=O)c(C(F)(F)F)c1OCC(=O)N(C)C.
What is the InChIKey of methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate?
The InChIKey is DXLKODRBUOHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO8S2/c1-5-37(32,33)16-10-9-13(20(23(24,25)26)22(16)35-11-17(29)27(2)3)21(31)19-14(28)7-6-8-15(19)36-12-18(30)34-4/h9-10H,5-8,11-12H2,1-4H3.
What are the key properties of methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate?
methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate has a molecular weight of 565.59 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[2-(dimethylamino)-2-oxoethoxy]-4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-oxocyclohexen-1-yl]sulfanylacetate is sourced from PubChem (CID 58403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).