[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C19H19F2NO5S — CID 7752881

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO5S/c1-12(16-8-7-15(20)9-17(16)21)22-18(23)10-27-19(24)14-5-3-13(4-6-14)11-28(2,25)26/h3-9,12H,10-11H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyFXHFPSMXEKUQGV-GFCCVEGCSA-N
MW411.43 g/mol
LogP2.54
Rot. Bonds7

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752881) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752881
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO5S/c1-12(16-8-7-15(20)9-17(16)21)22-18(23)10-27-19(24)14-5-3-13(4-6-14)11-28(2,25)26/h3-9,12H,10-11H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyFXHFPSMXEKUQGV-GFCCVEGCSA-N
XLogP2.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477760
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 7484100
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7514907
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783737
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014093
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789937
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017474
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838622
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484632

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7752881) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is FXHFPSMXEKUQGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-12(16-8-7-15(20)9-17(16)21)22-18(23)10-27-19(24)14-5-3-13(4-6-14)11-28(2,25)26/h3-9,12H,10-11H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 411.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).