[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C20H21F3N2O5S — CID 55420276

IUPAC[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F3N2O5S/c1-13(20(27)24-18-10-7-15(22)12-17(18)23)30-19(26)4-3-11-25(2)31(28,29)16-8-5-14(21)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyZYAWEXIVPTXGRS-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.08
Rot. Bonds9

About [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 55420276) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID55420276
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H21F3N2O5S/c1-13(20(27)24-18-10-7-15(22)12-17(18)23)30-19(26)4-3-11-25(2)31(28,29)16-8-5-14(21)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyZYAWEXIVPTXGRS-UHFFFAOYSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7624047
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55416969
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 55358827
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800273
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 8883150
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577775
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384506
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467
(2S)-N-(2,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 7924414

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 55420276) is [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is CC(OC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is ZYAWEXIVPTXGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-13(20(27)24-18-10-7-15(22)12-17(18)23)30-19(26)4-3-11-25(2)31(28,29)16-8-5-14(21)6-9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27).
What are the key properties of [1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 458.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 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] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 55420276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).