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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Related Compounds

methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139704256
methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139753807
N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 139704284
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
lithium;5-(6-chloropyrazin-2-yl)oxy-2-[(2,4-dichlorobenzoyl)amino]benzoic acid;hydride
CID 173235212
2-chloro-6-(4-fluoro-3-methoxyphenoxy)pyrazine
CID 146289892
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
2-chloro-6-(4-methylphenoxy)pyrazine
CID 60726835
N-[3-(4-chlorophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 11772569
2-chloro-6-(2,3-dihydro-1H-inden-5-yloxy)pyrazine
CID 60726088
methyl 6-(4-methylsulfonylphenoxy)pyrazine-2-carboxylate
CID 66458474
methyl 5-(6-chloropyridazin-3-yl)oxy-2-[propanoyl(trifluoromethylsulfonyl)amino]benzoate
CID 139704263

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).