[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate

C16H14FNO4S — CID 4828782

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
SMILESCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4S/c1-23(21)14-5-3-2-4-13(14)16(20)22-10-15(19)18-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDWFRPPXHFLWAEB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.36
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate

[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate (PubChem CID 4828782) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
PubChem CID4828782
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
SMILESCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4S/c1-23(21)14-5-3-2-4-13(14)16(20)22-10-15(19)18-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyDWFRPPXHFLWAEB-UHFFFAOYSA-N
XLogP2.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926668
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927399
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927664
[2-(4-fluoroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 5069539
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate (CID 4828782) is [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate is CS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate?
The InChIKey is DWFRPPXHFLWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-23(21)14-5-3-2-4-13(14)16(20)22-10-15(19)18-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate has a molecular weight of 335.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate is sourced from PubChem (CID 4828782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).