2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate

C13H15FN4O6S2 — CID 59114913

IUPAC2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(F)n2)cc1
InChIInChI=1S/C13H15FN4O6S2/c1-9-15-12(14)18-13(16-9)17-10-3-5-11(6-4-10)25(19,20)8-7-24-26(21,22)23-2/h3-6H,7-8H2,1-2H3,(H,15,16,17,18)
InChIKeyZQRJYYVKSFPCHK-UHFFFAOYSA-N
MW406.42 g/mol
LogP0.74
Rot. Bonds8

About 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate

2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate (PubChem CID 59114913) has the molecular formula C13H15FN4O6S2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate.

Molecular Properties

Compound Name2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate
PubChem CID59114913
Molecular FormulaC13H15FN4O6S2
Molecular Weight406.42 g/mol
Exact Mass406.04
IUPAC Name2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(F)n2)cc1
InChIInChI=1S/C13H15FN4O6S2/c1-9-15-12(14)18-13(16-9)17-10-3-5-11(6-4-10)25(19,20)8-7-24-26(21,22)23-2/h3-6H,7-8H2,1-2H3,(H,15,16,17,18)
InChIKeyZQRJYYVKSFPCHK-UHFFFAOYSA-N
XLogP0.74
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate?
The IUPAC name of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate (CID 59114913) is 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate.
What is the SMILES notation for 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate?
The canonical SMILES for 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)c1ccc(Nc2nc(C)nc(F)n2)cc1.
What is the InChIKey of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate?
The InChIKey is ZQRJYYVKSFPCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O6S2/c1-9-15-12(14)18-13(16-9)17-10-3-5-11(6-4-10)25(19,20)8-7-24-26(21,22)23-2/h3-6H,7-8H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate?
2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate has a molecular weight of 406.42 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl methyl sulfate is sourced from PubChem (CID 59114913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).