[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

C16H13F2NO5S — CID 2528831

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO5S/c1-25(22,23)12-4-2-3-10(7-12)16(21)24-9-15(20)19-14-6-5-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOSYXANOGWZJSHP-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.16
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 2528831) has the molecular formula C16H13F2NO5S and a molecular weight of 369.35 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID2528831
Molecular FormulaC16H13F2NO5S
Molecular Weight369.35 g/mol
Exact Mass369.05
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO5S/c1-25(22,23)12-4-2-3-10(7-12)16(21)24-9-15(20)19-14-6-5-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOSYXANOGWZJSHP-UHFFFAOYSA-N
XLogP2.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 4801192
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828167
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
CID 7975498
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 2528831) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is OSYXANOGWZJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5S/c1-25(22,23)12-4-2-3-10(7-12)16(21)24-9-15(20)19-14-6-5-11(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 369.35 g/mol, XLogP of 2.16, 5 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] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).