[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

C21H23NO5S — CID 55403738

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C21H23NO5S/c1-25-16-10-8-15(9-11-16)22-20(23)13-27-21(24)18-6-2-3-7-19(18)28-14-17-5-4-12-26-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,23)
InChIKeyKPFZJJSFEAKBES-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.76
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 55403738) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID55403738
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C21H23NO5S/c1-25-16-10-8-15(9-11-16)22-20(23)13-27-21(24)18-6-2-3-7-19(18)28-14-17-5-4-12-26-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,23)
InChIKeyKPFZJJSFEAKBES-UHFFFAOYSA-N
XLogP3.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403758
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405386
[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-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate (CID 55403738) is [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2SCC2CCCO2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is KPFZJJSFEAKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-25-16-10-8-15(9-11-16)22-20(23)13-27-21(24)18-6-2-3-7-19(18)28-14-17-5-4-12-26-17/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,22,23).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 401.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).