[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

C14H18FNO6S — CID 7624008

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOCCNC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO6S/c1-21-8-7-16-13(17)10-22-14(18)6-9-23(19,20)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyQDKRHCFWFXROPU-UHFFFAOYSA-N
MW347.36 g/mol
LogP0.30
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate

[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 7624008) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID7624008
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCOCCNC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO6S/c1-21-8-7-16-13(17)10-22-14(18)6-9-23(19,20)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyQDKRHCFWFXROPU-UHFFFAOYSA-N
XLogP0.30
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 7624008) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is COCCNC(=O)COC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is QDKRHCFWFXROPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-21-8-7-16-13(17)10-22-14(18)6-9-23(19,20)12-4-2-11(15)3-5-12/h2-5H,6-10H2,1H3,(H,16,17).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 347.36 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 7624008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).