[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C17H16FNO4S — CID 11926869

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-24(22)15-5-3-2-4-14(15)17(21)23-11-16(20)19-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)/t24-/m1/s1
InChIKeyJRYBOOKQVYXCHP-XMMPIXPASA-N
MW349.38 g/mol
LogP2.04
Rot. Bonds6

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926869) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926869
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-24(22)15-5-3-2-4-14(15)17(21)23-11-16(20)19-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)/t24-/m1/s1
InChIKeyJRYBOOKQVYXCHP-XMMPIXPASA-N
XLogP2.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7951720
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602320
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926732
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927593
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927197
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926869) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is JRYBOOKQVYXCHP-XMMPIXPASA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-24(22)15-5-3-2-4-14(15)17(21)23-11-16(20)19-10-12-6-8-13(18)9-7-12/h2-9H,10-11H2,1H3,(H,19,20)/t24-/m1/s1.
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 349.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).