[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C16H11F4NO5S — CID 2499608

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C16H11F4NO5S/c17-11-2-1-3-12(18)14(11)21-13(22)8-26-15(23)9-4-6-10(7-5-9)27(24,25)16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyBSOSLKIANCHBDR-UHFFFAOYSA-N
MW405.33 g/mol
LogP2.76
Rot. Bonds6

About [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499608) has the molecular formula C16H11F4NO5S and a molecular weight of 405.33 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499608
Molecular FormulaC16H11F4NO5S
Molecular Weight405.33 g/mol
Exact Mass405.03
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C16H11F4NO5S/c17-11-2-1-3-12(18)14(11)21-13(22)8-26-15(23)9-4-6-10(7-5-9)27(24,25)16(19)20/h1-7,16H,8H2,(H,21,22)
InChIKeyBSOSLKIANCHBDR-UHFFFAOYSA-N
XLogP2.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628769
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499608) is [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is BSOSLKIANCHBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO5S/c17-11-2-1-3-12(18)14(11)21-13(22)8-26-15(23)9-4-6-10(7-5-9)27(24,25)16(19)20/h1-7,16H,8H2,(H,21,22).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 405.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).