[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

C22H24FNO4S — CID 55405573

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H24FNO4S/c1-24(13-16-7-2-4-10-19(16)23)21(25)14-28-22(26)18-9-3-5-11-20(18)29-15-17-8-6-12-27-17/h2-5,7,9-11,17H,6,8,12-15H2,1H3
InChIKeyCPJKNAJQZLHYDO-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.91
Rot. Bonds8

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 55405573) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID55405573
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H24FNO4S/c1-24(13-16-7-2-4-10-19(16)23)21(25)14-28-22(26)18-9-3-5-11-20(18)29-15-17-8-6-12-27-17/h2-5,7,9-11,17H,6,8,12-15H2,1H3
InChIKeyCPJKNAJQZLHYDO-UHFFFAOYSA-N
XLogP3.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733083
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (CID 55405573) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is CN(Cc1ccccc1F)C(=O)COC(=O)c1ccccc1SCC1CCCO1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is CPJKNAJQZLHYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-24(13-16-7-2-4-10-19(16)23)21(25)14-28-22(26)18-9-3-5-11-20(18)29-15-17-8-6-12-27-17/h2-5,7,9-11,17H,6,8,12-15H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 417.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).