ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate

C12H23NO5S — CID 113248134

IUPACethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)CC(=O)N(CC)CC
InChIInChI=1S/C12H23NO5S/c1-5-10(12(15)18-8-4)19(16,17)9-11(14)13(6-2)7-3/h10H,5-9H2,1-4H3
InChIKeyALUXLLJNPDSWBL-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.61
Rot. Bonds8

About ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate

ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate (PubChem CID 113248134) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
PubChem CID113248134
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)CC(=O)N(CC)CC
InChIInChI=1S/C12H23NO5S/c1-5-10(12(15)18-8-4)19(16,17)9-11(14)13(6-2)7-3/h10H,5-9H2,1-4H3
InChIKeyALUXLLJNPDSWBL-UHFFFAOYSA-N
XLogP0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate?
The IUPAC name of ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate (CID 113248134) is ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate?
The canonical SMILES for ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)CC(=O)N(CC)CC.
What is the InChIKey of ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate?
The InChIKey is ALUXLLJNPDSWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-5-10(12(15)18-8-4)19(16,17)9-11(14)13(6-2)7-3/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate?
ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate has a molecular weight of 293.38 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate is sourced from PubChem (CID 113248134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).