[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

C17H16FNO4S — CID 11926992

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H16FNO4S/c1-11(16(20)19-14-9-5-4-8-13(14)18)23-17(21)12-7-3-6-10-15(12)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m1/s1
InChIKeyNZNZXHMLOOBVMC-JNDILOIQSA-N
MW349.38 g/mol
LogP2.75
Rot. Bonds5

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11926992) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11926992
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H16FNO4S/c1-11(16(20)19-14-9-5-4-8-13(14)18)23-17(21)12-7-3-6-10-15(12)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m1/s1
InChIKeyNZNZXHMLOOBVMC-JNDILOIQSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927133
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938861
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11926992) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is C[C@@H](OC(=O)c1ccccc1[S@](C)=O)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is NZNZXHMLOOBVMC-JNDILOIQSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-11(16(20)19-14-9-5-4-8-13(14)18)23-17(21)12-7-3-6-10-15(12)24(2)22/h3-11H,1-2H3,(H,19,20)/t11-,24+/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 349.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).