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

C23H20FNO5S — CID 16518158

IUPAC[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H20FNO5S/c1-15-8-13-19(31(2,28)29)14-20(15)23(27)30-21(16-6-4-3-5-7-16)22(26)25-18-11-9-17(24)10-12-18/h3-14,21H,1-2H3,(H,25,26)
InChIKeyCWLDLYPVPDHHAG-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.07
Rot. Bonds6

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

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 16518158) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID16518158
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H20FNO5S/c1-15-8-13-19(31(2,28)29)14-20(15)23(27)30-21(16-6-4-3-5-7-16)22(26)25-18-11-9-17(24)10-12-18/h3-14,21H,1-2H3,(H,25,26)
InChIKeyCWLDLYPVPDHHAG-UHFFFAOYSA-N
XLogP4.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 29435492
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methyl-3-nitrobenzoate
CID 46794981
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42971860
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (CID 16518158) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is CWLDLYPVPDHHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5S/c1-15-8-13-19(31(2,28)29)14-20(15)23(27)30-21(16-6-4-3-5-7-16)22(26)25-18-11-9-17(24)10-12-18/h3-14,21H,1-2H3,(H,25,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 441.48 g/mol, XLogP of 4.07, 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-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 16518158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).