[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate

C22H17ClFNO5S — CID 16517612

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C22H17ClFNO5S/c1-31(28,29)17-11-12-19(23)18(13-17)22(27)30-20(14-5-3-2-4-6-14)21(26)25-16-9-7-15(24)8-10-16/h2-13,20H,1H3,(H,25,26)
InChIKeyHYSXAYSWFGCWAC-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.42
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 16517612) has the molecular formula C22H17ClFNO5S and a molecular weight of 461.90 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID16517612
Molecular FormulaC22H17ClFNO5S
Molecular Weight461.90 g/mol
Exact Mass461.05
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C22H17ClFNO5S/c1-31(28,29)17-11-12-19(23)18(13-17)22(27)30-20(14-5-3-2-4-6-14)21(26)25-16-9-7-15(24)8-10-16/h2-13,20H,1H3,(H,25,26)
InChIKeyHYSXAYSWFGCWAC-UHFFFAOYSA-N
XLogP4.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 8603248
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (CID 16517612) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is HYSXAYSWFGCWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO5S/c1-31(28,29)17-11-12-19(23)18(13-17)22(27)30-20(14-5-3-2-4-6-14)21(26)25-16-9-7-15(24)8-10-16/h2-13,20H,1H3,(H,25,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 461.90 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 16517612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).