ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate

C12H23NO4S — CID 64674193

IUPACethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CC(CC)CCC1N
InChIInChI=1S/C12H23NO4S/c1-3-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-4-2/h9-11H,3-8,13H2,1-2H3
InChIKeyKUXCLWNSCJALJZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.87
Rot. Bonds5

About ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate

ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate (PubChem CID 64674193) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
PubChem CID64674193
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nameethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CC(CC)CCC1N
InChIInChI=1S/C12H23NO4S/c1-3-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-4-2/h9-11H,3-8,13H2,1-2H3
InChIKeyKUXCLWNSCJALJZ-UHFFFAOYSA-N
XLogP0.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate (CID 64674193) is ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate is CCOC(=O)CS(=O)(=O)C1CC(CC)CCC1N.
What is the InChIKey of ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate?
The InChIKey is KUXCLWNSCJALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-4-2/h9-11H,3-8,13H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate?
ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate has a molecular weight of 277.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64674193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).