[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

C18H16F4N2O5S — CID 55423916

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16F4N2O5S/c1-10(18(26)24-16-5-2-11(19)8-15(16)22)29-17(25)6-7-23-30(27,28)12-3-4-13(20)14(21)9-12/h2-5,8-10,23H,6-7H2,1H3,(H,24,26)
InChIKeyFKWYKLVAPKLHKP-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.48
Rot. Bonds8

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 55423916) has the molecular formula C18H16F4N2O5S and a molecular weight of 448.39 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID55423916
Molecular FormulaC18H16F4N2O5S
Molecular Weight448.39 g/mol
Exact Mass448.07
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H16F4N2O5S/c1-10(18(26)24-16-5-2-11(19)8-15(16)22)29-17(25)6-7-23-30(27,28)12-3-4-13(20)14(21)9-12/h2-5,8-10,23H,6-7H2,1H3,(H,24,26)
InChIKeyFKWYKLVAPKLHKP-UHFFFAOYSA-N
XLogP2.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55424240
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55420276
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 98417387
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624047

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate (CID 55423916) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is CC(OC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is FKWYKLVAPKLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O5S/c1-10(18(26)24-16-5-2-11(19)8-15(16)22)29-17(25)6-7-23-30(27,28)12-3-4-13(20)14(21)9-12/h2-5,8-10,23H,6-7H2,1H3,(H,24,26).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 448.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55423916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).