[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C14H19NO6S — CID 7752892

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-20-8-7-15-13(16)9-21-14(17)12-5-3-11(4-6-12)10-22(2,18)19/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyZQOQAZBHWIJNHR-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.15
Rot. Bonds8

About [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752892) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752892
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCOCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-20-8-7-15-13(16)9-21-14(17)12-5-3-11(4-6-12)10-22(2,18)19/h3-6H,7-10H2,1-2H3,(H,15,16)
InChIKeyZQOQAZBHWIJNHR-UHFFFAOYSA-N
XLogP0.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.15
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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Related Compounds

[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603418
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 55427640
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238598
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7752892) is [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is COCCNC(=O)COC(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is ZQOQAZBHWIJNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-20-8-7-15-13(16)9-21-14(17)12-5-3-11(4-6-12)10-22(2,18)19/h3-6H,7-10H2,1-2H3,(H,15,16).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 329.37 g/mol, XLogP of 0.15, 8 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] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).