[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate

C16H10Cl3F2NO5S — CID 16513327

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3F2NO5S/c17-9-5-11(18)14(12(19)6-9)22-13(23)7-27-15(24)8-1-3-10(4-2-8)28(25,26)16(20)21/h1-6,16H,7H2,(H,22,23)
InChIKeyCMGGJTXUEMMBRC-UHFFFAOYSA-N
MW472.68 g/mol
LogP4.44
Rot. Bonds6

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513327) has the molecular formula C16H10Cl3F2NO5S and a molecular weight of 472.68 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513327
Molecular FormulaC16H10Cl3F2NO5S
Molecular Weight472.68 g/mol
Exact Mass470.93
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3F2NO5S/c17-9-5-11(18)14(12(19)6-9)22-13(23)7-27-15(24)8-1-3-10(4-2-8)28(25,26)16(20)21/h1-6,16H,7H2,(H,22,23)
InChIKeyCMGGJTXUEMMBRC-UHFFFAOYSA-N
XLogP4.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513329
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603676

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513327) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is CMGGJTXUEMMBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F2NO5S/c17-9-5-11(18)14(12(19)6-9)22-13(23)7-27-15(24)8-1-3-10(4-2-8)28(25,26)16(20)21/h1-6,16H,7H2,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 472.68 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).