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

C11H10F2N4O6S2 — CID 14618291

IUPAC2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIInChI=1S/C11H10F2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17)
InChIKeyLIIRKMAOJBCBIM-UHFFFAOYSA-N
MW396.35 g/mol
LogP0.49
Rot. Bonds7

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

2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 14618291) has the molecular formula C11H10F2N4O6S2 and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID14618291
Molecular FormulaC11H10F2N4O6S2
Molecular Weight396.35 g/mol
Exact Mass396.00
IUPAC Name2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIInChI=1S/C11H10F2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17)
InChIKeyLIIRKMAOJBCBIM-UHFFFAOYSA-N
XLogP0.49
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (CID 14618291) is 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate is O=S(=O)(O)OCCS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1.
What is the InChIKey of 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is LIIRKMAOJBCBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O6S2/c12-9-15-10(13)17-11(16-9)14-7-1-3-8(4-2-7)24(18,19)6-5-23-25(20,21)22/h1-4H,5-6H2,(H,20,21,22)(H,14,15,16,17).
What are the key properties of 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 396.35 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-difluoro-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 14618291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).