[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C18H17F2NO5S — CID 9307942

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyRBAGBFRGWARWBU-LLVKDONJSA-N
MW397.40 g/mol
LogP2.94
Rot. Bonds6

About [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 9307942) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID9307942
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyRBAGBFRGWARWBU-LLVKDONJSA-N
XLogP2.94
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857074
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55385400
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856291
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307903
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 9307942) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is RBAGBFRGWARWBU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 397.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 9307942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).