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

C13H25NO4S — CID 64674190

IUPACethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(N)C(S(=O)(=O)CC(=O)OCC)C1
InChIInChI=1S/C13H25NO4S/c1-3-5-10-6-7-11(14)12(8-10)19(16,17)9-13(15)18-4-2/h10-12H,3-9,14H2,1-2H3
InChIKeyXJKVJSJCGRSMFW-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.26
Rot. Bonds6

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

ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate (PubChem CID 64674190) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
PubChem CID64674190
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nameethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(N)C(S(=O)(=O)CC(=O)OCC)C1
InChIInChI=1S/C13H25NO4S/c1-3-5-10-6-7-11(14)12(8-10)19(16,17)9-13(15)18-4-2/h10-12H,3-9,14H2,1-2H3
InChIKeyXJKVJSJCGRSMFW-UHFFFAOYSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.26
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-propylcyclohexyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate (CID 64674190) is ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate is CCCC1CCC(N)C(S(=O)(=O)CC(=O)OCC)C1.
What is the InChIKey of ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
The InChIKey is XJKVJSJCGRSMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-5-10-6-7-11(14)12(8-10)19(16,17)9-13(15)18-4-2/h10-12H,3-9,14H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate has a molecular weight of 291.41 g/mol, XLogP of 1.26, 6 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-propylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64674190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).