[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C16H18F4N2O6S — CID 42900621

IUPAC[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F4N2O6S/c1-10(14(23)21-9-16(18,19)20)28-15(24)11-2-3-12(17)13(8-11)29(25,26)22-4-6-27-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H,21,23)
InChIKeyIZNWXACPWBDSTR-UHFFFAOYSA-N
MW442.39 g/mol
LogP1.07
Rot. Bonds6

About [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42900621) has the molecular formula C16H18F4N2O6S and a molecular weight of 442.39 g/mol. Its IUPAC name is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42900621
Molecular FormulaC16H18F4N2O6S
Molecular Weight442.39 g/mol
Exact Mass442.08
IUPAC Name[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H18F4N2O6S/c1-10(14(23)21-9-16(18,19)20)28-15(24)11-2-3-12(17)13(8-11)29(25,26)22-4-6-27-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H,21,23)
InChIKeyIZNWXACPWBDSTR-UHFFFAOYSA-N
XLogP1.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42972405
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5012699
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
(1-methoxy-1-oxopropan-2-yl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568784
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432
4-fluoro-N-[(2S)-3-methylbutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 51881548
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5127650
4-fluoro-3-morpholin-4-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24646597

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 42900621) is [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IZNWXACPWBDSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O6S/c1-10(14(23)21-9-16(18,19)20)28-15(24)11-2-3-12(17)13(8-11)29(25,26)22-4-6-27-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H,21,23).
What are the key properties of [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 442.39 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42900621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).