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

C12H23NO4S — CID 64673980

IUPACmethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(N)C(S(=O)(=O)CC(=O)OC)C1
InChIInChI=1S/C12H23NO4S/c1-3-4-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-2/h9-11H,3-8,13H2,1-2H3
InChIKeyMSDDHFIZBULFES-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.87
Rot. Bonds5

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

methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate (PubChem CID 64673980) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
PubChem CID64673980
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
SMILESCCCC1CCC(N)C(S(=O)(=O)CC(=O)OC)C1
InChIInChI=1S/C12H23NO4S/c1-3-4-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-2/h9-11H,3-8,13H2,1-2H3
InChIKeyMSDDHFIZBULFES-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 methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
The IUPAC name of methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate (CID 64673980) is methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
The canonical SMILES for methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate is CCCC1CCC(N)C(S(=O)(=O)CC(=O)OC)C1.
What is the InChIKey of methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
The InChIKey is MSDDHFIZBULFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-4-9-5-6-10(13)11(7-9)18(15,16)8-12(14)17-2/h9-11H,3-8,13H2,1-2H3.
What are the key properties of methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate?
methyl 2-(2-amino-5-propylcyclohexyl)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 methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 64673980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).