[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C17H14ClF2NO5S — CID 2499544

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14ClF2NO5S/c1-10-2-5-12(18)8-14(10)21-15(22)9-26-16(23)11-3-6-13(7-4-11)27(24,25)17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyYTJHDWRMRWMPEX-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.44
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499544) has the molecular formula C17H14ClF2NO5S and a molecular weight of 417.82 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499544
Molecular FormulaC17H14ClF2NO5S
Molecular Weight417.82 g/mol
Exact Mass417.02
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H14ClF2NO5S/c1-10-2-5-12(18)8-14(10)21-15(22)9-26-16(23)11-3-6-13(7-4-11)27(24,25)17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyYTJHDWRMRWMPEX-UHFFFAOYSA-N
XLogP3.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
N-(5-chloro-2-methylphenyl)-4-(difluoromethylsulfonyl)benzamide
CID 8502246
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 55404196
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499544) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is YTJHDWRMRWMPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO5S/c1-10-2-5-12(18)8-14(10)21-15(22)9-26-16(23)11-3-6-13(7-4-11)27(24,25)17(19)20/h2-8,17H,9H2,1H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 417.82 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).