methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

C13H9ClF3N3O5S — CID 139753889

IUPACmethyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2cncc(Cl)n2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O5S/c1-24-12(21)8-4-7(25-11-6-18-5-10(14)19-11)2-3-9(8)20-26(22,23)13(15,16)17/h2-6,20H,1H3
InChIKeyLGKHXQDJNYXTFN-UHFFFAOYSA-N
MW411.75 g/mol
LogP2.97
Rot. Bonds5

About methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (PubChem CID 139753889) has the molecular formula C13H9ClF3N3O5S and a molecular weight of 411.75 g/mol. Its IUPAC name is methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
PubChem CID139753889
Molecular FormulaC13H9ClF3N3O5S
Molecular Weight411.75 g/mol
Exact Mass410.99
IUPAC Namemethyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2cncc(Cl)n2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O5S/c1-24-12(21)8-4-7(25-11-6-18-5-10(14)19-11)2-3-9(8)20-26(22,23)13(15,16)17/h2-6,20H,1H3
InChIKeyLGKHXQDJNYXTFN-UHFFFAOYSA-N
XLogP2.97
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The IUPAC name of methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (CID 139753889) is methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The canonical SMILES for methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is COC(=O)c1cc(Oc2cncc(Cl)n2)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The InChIKey is LGKHXQDJNYXTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O5S/c1-24-12(21)8-4-7(25-11-6-18-5-10(14)19-11)2-3-9(8)20-26(22,23)13(15,16)17/h2-6,20H,1H3.
What are the key properties of methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate has a molecular weight of 411.75 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is sourced from PubChem (CID 139753889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).