methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

C13H9ClF3N3O5S — CID 139704256

IUPACmethyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O5S/c1-24-11(21)9-4-8(25-12-18-5-7(14)6-19-12)2-3-10(9)20-26(22,23)13(15,16)17/h2-6,20H,1H3
InChIKeyBFEYOTPXORYKDZ-UHFFFAOYSA-N
MW411.75 g/mol
LogP2.97
Rot. Bonds5

About methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate

methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (PubChem CID 139704256) has the molecular formula C13H9ClF3N3O5S and a molecular weight of 411.75 g/mol. Its IUPAC name is methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
PubChem CID139704256
Molecular FormulaC13H9ClF3N3O5S
Molecular Weight411.75 g/mol
Exact Mass410.99
IUPAC Namemethyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
SMILESCOC(=O)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O5S/c1-24-11(21)9-4-8(25-12-18-5-7(14)6-19-12)2-3-10(9)20-26(22,23)13(15,16)17/h2-6,20H,1H3
InChIKeyBFEYOTPXORYKDZ-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

N-[4-(5-chloropyrimidin-2-yl)oxy-2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 139704284
methyl 5-(6-chloropyrazin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139753889
methyl 5-(3-phenylsulfanylquinoxalin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate
CID 139753807
propan-2-yl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 25047732
N-[3-chloro-4-(5-chloropyrimidin-2-yl)oxyphenyl]-1,1,1-trifluoromethanesulfonamide
CID 139696221
methyl 5-chloro-2-(methanesulfonamido)benzoate
CID 18350480
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
N-[3-(4-chlorophenoxy)-4-pyridinyl]-1,1,1-trifluoromethanesulfonamide
CID 11772569
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide;methyl 5-chloro-2-(trifluoromethylsulfonylamino)benzoate
CID 68700163
methyl 5-methoxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 47951627
methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
CID 83085221
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58737181

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The IUPAC name of methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate (CID 139704256) is methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The canonical SMILES for methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is COC(=O)c1cc(Oc2ncc(Cl)cn2)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
The InChIKey is BFEYOTPXORYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O5S/c1-24-11(21)9-4-8(25-12-18-5-7(14)6-19-12)2-3-10(9)20-26(22,23)13(15,16)17/h2-6,20H,1H3.
What are the key properties of methyl 5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate?
methyl 5-(5-chloropyrimidin-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-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethylsulfonylamino)benzoate is sourced from PubChem (CID 139704256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).