[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C16H13ClFNO5S — CID 2503213

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C16H13ClFNO5S/c1-25(22,23)10-6-7-12(17)11(8-10)16(21)24-9-15(20)19-14-5-3-2-4-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDPBUEFHKAMJOBK-UHFFFAOYSA-N
MW385.80 g/mol
LogP2.68
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2503213) has the molecular formula C16H13ClFNO5S and a molecular weight of 385.80 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2503213
Molecular FormulaC16H13ClFNO5S
Molecular Weight385.80 g/mol
Exact Mass385.02
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C16H13ClFNO5S/c1-25(22,23)10-6-7-12(17)11(8-10)16(21)24-9-15(20)19-14-5-3-2-4-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyDPBUEFHKAMJOBK-UHFFFAOYSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2662062
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2503213) is [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2F)c1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is DPBUEFHKAMJOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO5S/c1-25(22,23)10-6-7-12(17)11(8-10)16(21)24-9-15(20)19-14-5-3-2-4-13(14)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 385.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2503213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).