[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate

C24H21F2NO5S — CID 16513203

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C24H21F2NO5S/c1-15-8-9-16(2)20(14-15)27-22(28)21(17-6-4-3-5-7-17)32-23(29)18-10-12-19(13-11-18)33(30,31)24(25)26/h3-14,21,24H,1-2H3,(H,27,28)
InChIKeyXWYICHXWQJRYOM-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.84
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513203) has the molecular formula C24H21F2NO5S and a molecular weight of 473.50 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513203
Molecular FormulaC24H21F2NO5S
Molecular Weight473.50 g/mol
Exact Mass473.11
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)c1
InChIInChI=1S/C24H21F2NO5S/c1-15-8-9-16(2)20(14-15)27-22(28)21(17-6-4-3-5-7-17)32-23(29)18-10-12-19(13-11-18)33(30,31)24(25)26/h3-14,21,24H,1-2H3,(H,27,28)
InChIKeyXWYICHXWQJRYOM-UHFFFAOYSA-N
XLogP4.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5218406
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42983370

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513203) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is XWYICHXWQJRYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5S/c1-15-8-9-16(2)20(14-15)27-22(28)21(17-6-4-3-5-7-17)32-23(29)18-10-12-19(13-11-18)33(30,31)24(25)26/h3-14,21,24H,1-2H3,(H,27,28).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 473.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).