[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

C18H17F2NO5S — CID 8983616

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC(F)F)c(OC)c1
InChIInChI=1S/C18H17F2NO5S/c1-24-11-7-8-13(14(9-11)25-2)21-16(22)10-26-17(23)12-5-3-4-6-15(12)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyDFRDOWLWCIDLKF-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.81
Rot. Bonds8

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (PubChem CID 8983616) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
PubChem CID8983616
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SC(F)F)c(OC)c1
InChIInChI=1S/C18H17F2NO5S/c1-24-11-7-8-13(14(9-11)25-2)21-16(22)10-26-17(23)12-5-3-4-6-15(12)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyDFRDOWLWCIDLKF-UHFFFAOYSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8984093
2-[2-(difluoromethylsulfanyl)anilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 17395137
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605697
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893692
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7838043
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497678
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555281

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (CID 8983616) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2SC(F)F)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is DFRDOWLWCIDLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-24-11-7-8-13(14(9-11)25-2)21-16(22)10-26-17(23)12-5-3-4-6-15(12)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 397.40 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 8983616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).