[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C17H15F2NO5S — CID 8979230

IUPAC[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H15F2NO5S/c1-10(16(21)20-15-9-12(18)5-8-14(15)19)25-17(22)11-3-6-13(7-4-11)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyWGRUCYZONSRIIT-SNVBAGLBSA-N
MW383.37 g/mol
LogP2.55
Rot. Bonds5

About [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 8979230) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID8979230
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H15F2NO5S/c1-10(16(21)20-15-9-12(18)5-8-14(15)19)25-17(22)11-3-6-13(7-4-11)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyWGRUCYZONSRIIT-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

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744756
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55417116
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998901
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 8979230) is [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is WGRUCYZONSRIIT-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c1-10(16(21)20-15-9-12(18)5-8-14(15)19)25-17(22)11-3-6-13(7-4-11)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-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-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 8979230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).