[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C20H22F2N2O6S — CID 46619039

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C20H22F2N2O6S/c1-3-29-15-5-7-16(8-6-15)31(27,28)23-11-10-19(25)30-13(2)20(26)24-18-12-14(21)4-9-17(18)22/h4-9,12-13,23H,3,10-11H2,1-2H3,(H,24,26)
InChIKeyAMCZTKBBOIASJI-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.60
Rot. Bonds10

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 46619039) has the molecular formula C20H22F2N2O6S and a molecular weight of 456.47 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID46619039
Molecular FormulaC20H22F2N2O6S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C20H22F2N2O6S/c1-3-29-15-5-7-16(8-6-15)31(27,28)23-11-10-19(25)30-13(2)20(26)24-18-12-14(21)4-9-17(18)22/h4-9,12-13,23H,3,10-11H2,1-2H3,(H,24,26)
InChIKeyAMCZTKBBOIASJI-UHFFFAOYSA-N
XLogP2.60
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619042
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617396
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46794676
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-fluoro-5-methylphenyl)propanamide
CID 26717747
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513922
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55367914
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
2-[4-(butylsulfamoyl)phenoxy]-N-(2,5-difluorophenyl)acetamide
CID 28554069
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638546
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420362

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 46619039) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is AMCZTKBBOIASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O6S/c1-3-29-15-5-7-16(8-6-15)31(27,28)23-11-10-19(25)30-13(2)20(26)24-18-12-14(21)4-9-17(18)22/h4-9,12-13,23H,3,10-11H2,1-2H3,(H,24,26).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 456.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46619039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).