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

C17H15F2NO5S — CID 8976596

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO5S/c1-10(16(21)20-11-7-8-13(18)14(19)9-11)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyJIENFSVIJVWXCV-SNVBAGLBSA-N
MW383.37 g/mol
LogP2.55
Rot. Bonds5

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

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976596) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976596
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO5S/c1-10(16(21)20-11-7-8-13(18)14(19)9-11)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyJIENFSVIJVWXCV-SNVBAGLBSA-N
XLogP2.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307942
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959454
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976596) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is JIENFSVIJVWXCV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c1-10(16(21)20-11-7-8-13(18)14(19)9-11)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 383.37 g/mol, XLogP of 2.55, 5 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-methylsulfonylbenzoate is sourced from PubChem (CID 8976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).