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

C17H15F2NO3S — CID 8994657

IUPAC[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-10(16(21)20-15-8-5-12(18)9-14(15)19)23-17(22)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyGXTNZDBYCFNSAP-SNVBAGLBSA-N
MW351.37 g/mol
LogP3.87
Rot. Bonds5

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

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8994657) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8994657
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-10(16(21)20-15-8-5-12(18)9-14(15)19)23-17(22)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyGXTNZDBYCFNSAP-SNVBAGLBSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(cyclopropylsulfamoyl)benzoate
CID 46625553
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 43048492
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386391
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8994657) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is GXTNZDBYCFNSAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-10(16(21)20-15-8-5-12(18)9-14(15)19)23-17(22)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 351.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8994657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).