[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

C21H22FNO4S — CID 8733816

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@H]1CCCO1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FNO4S/c1-14(20(24)23-16-10-8-15(22)9-11-16)27-21(25)18-6-2-3-7-19(18)28-13-17-5-4-12-26-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyCGPUKPMOFKCEST-WMLDXEAASA-N
MW403.48 g/mol
LogP4.28
Rot. Bonds7

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733816) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733816
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESC[C@H](OC(=O)c1ccccc1SC[C@H]1CCCO1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H22FNO4S/c1-14(20(24)23-16-10-8-15(22)9-11-16)27-21(25)18-6-2-3-7-19(18)28-13-17-5-4-12-26-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,24)/t14-,17+/m0/s1
InChIKeyCGPUKPMOFKCEST-WMLDXEAASA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733821
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733880
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733869
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733985
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733850
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733842
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733816) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is C[C@H](OC(=O)c1ccccc1SC[C@H]1CCCO1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is CGPUKPMOFKCEST-WMLDXEAASA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-14(20(24)23-16-10-8-15(22)9-11-16)27-21(25)18-6-2-3-7-19(18)28-13-17-5-4-12-26-17/h2-3,6-11,14,17H,4-5,12-13H2,1H3,(H,23,24)/t14-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).