[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate

C19H17FN2O5S — CID 8644584

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O5S/c20-17-4-2-1-3-16(17)11-22-18(23)12-27-19(24)15-7-5-14(6-8-15)13-28(25,26)10-9-21/h1-8H,10-13H2,(H,22,23)
InChIKeyBYSSJEYJFPUKCA-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.74
Rot. Bonds8

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate (PubChem CID 8644584) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
PubChem CID8644584
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C19H17FN2O5S/c20-17-4-2-1-3-16(17)11-22-18(23)12-27-19(24)15-7-5-14(6-8-15)13-28(25,26)10-9-21/h1-8H,10-13H2,(H,22,23)
InChIKeyBYSSJEYJFPUKCA-UHFFFAOYSA-N
XLogP1.74
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-ynylsulfamoyl)benzoate
CID 55489283
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 9230111
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382932
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-5-fluoro-4-hydroxybenzoate
CID 99799793
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8653258

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate (CID 8644584) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate is N#CCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate?
The InChIKey is BYSSJEYJFPUKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c20-17-4-2-1-3-16(17)11-22-18(23)12-27-19(24)15-7-5-14(6-8-15)13-28(25,26)10-9-21/h1-8H,10-13H2,(H,22,23).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate has a molecular weight of 404.42 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate is sourced from PubChem (CID 8644584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).