[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

C13H24F3NO4S — CID 89297244

IUPAC[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(CC)(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-11(4,5)10(18)21-9-12(7-2,8-3)17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyCUESNCHGSDBUMK-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.96
Rot. Bonds8

About [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (PubChem CID 89297244) has the molecular formula C13H24F3NO4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
PubChem CID89297244
Molecular FormulaC13H24F3NO4S
Molecular Weight347.40 g/mol
Exact Mass347.14
IUPAC Name[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(CC)(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-11(4,5)10(18)21-9-12(7-2,8-3)17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyCUESNCHGSDBUMK-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (CID 89297244) is [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is CCC(CC)(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The InChIKey is CUESNCHGSDBUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO4S/c1-6-11(4,5)10(18)21-9-12(7-2,8-3)17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3.
What are the key properties of [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
[2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate has a molecular weight of 347.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89297244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).