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

C12H13FN4O6S2 — CID 23532462

IUPAC2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1nc(F)nc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H13FN4O6S2/c1-8-14-11(13)17-12(15-8)16-9-2-4-10(5-3-9)24(18,19)7-6-23-25(20,21)22/h2-5H,6-7H2,1H3,(H,20,21,22)(H,14,15,16,17)
InChIKeyYGZRKAICTRICNT-UHFFFAOYSA-N
MW392.39 g/mol
LogP0.66
Rot. Bonds7

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

2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 23532462) has the molecular formula C12H13FN4O6S2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID23532462
Molecular FormulaC12H13FN4O6S2
Molecular Weight392.39 g/mol
Exact Mass392.03
IUPAC Name2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate
SMILESCc1nc(F)nc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)n1
InChIInChI=1S/C12H13FN4O6S2/c1-8-14-11(13)17-12(15-8)16-9-2-4-10(5-3-9)24(18,19)7-6-23-25(20,21)22/h2-5H,6-7H2,1H3,(H,20,21,22)(H,14,15,16,17)
InChIKeyYGZRKAICTRICNT-UHFFFAOYSA-N
XLogP0.66
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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 hydrogen sulfate?
The IUPAC name of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate (CID 23532462) is 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate is Cc1nc(F)nc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is YGZRKAICTRICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O6S2/c1-8-14-11(13)17-12(15-8)16-9-2-4-10(5-3-9)24(18,19)7-6-23-25(20,21)22/h2-5H,6-7H2,1H3,(H,20,21,22)(H,14,15,16,17).
What are the key properties of 2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 392.39 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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 hydrogen sulfate is sourced from PubChem (CID 23532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).