[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

C18H17F2NO4S — CID 11936030

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4S/c1-3-26(24)16-7-5-4-6-13(16)18(23)25-11(2)17(22)21-15-9-8-12(19)10-14(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-,26+/m0/s1
InChIKeyUKKAEWLAUVXRTB-KPHLJTLVSA-N
MW381.40 g/mol
LogP3.28
Rot. Bonds6

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11936030) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11936030
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4S/c1-3-26(24)16-7-5-4-6-13(16)18(23)25-11(2)17(22)21-15-9-8-12(19)10-14(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-,26+/m0/s1
InChIKeyUKKAEWLAUVXRTB-KPHLJTLVSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924941
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908222
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908147
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11936026
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 30126317
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate (CID 11936030) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is UKKAEWLAUVXRTB-KPHLJTLVSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-3-26(24)16-7-5-4-6-13(16)18(23)25-11(2)17(22)21-15-9-8-12(19)10-14(15)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-,26+/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 381.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11936030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).