[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

C17H15F2NO5S — CID 8855189

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO5S/c1-2-26(23,24)15-6-4-3-5-12(15)17(22)25-10-16(21)20-14-8-7-11(18)9-13(14)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyASTCNCSHLSRXEU-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.55
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8855189) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8855189
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H15F2NO5S/c1-2-26(23,24)15-6-4-3-5-12(15)17(22)25-10-16(21)20-14-8-7-11(18)9-13(14)19/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyASTCNCSHLSRXEU-UHFFFAOYSA-N
XLogP2.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229200
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498559
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
N-(2,4-difluorophenyl)-2-propylsulfonylbenzamide
CID 17224852
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981
[2-(3-fluorophenyl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8677319
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 18776513

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8855189) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is ASTCNCSHLSRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c1-2-26(23,24)15-6-4-3-5-12(15)17(22)25-10-16(21)20-14-8-7-11(18)9-13(14)19/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 383.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).