2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate

C15H19FN4O6S2 — CID 20792611

IUPAC2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCN(c1ccccc1)c1nc(C)nc(F)n1
InChIInChI=1S/C15H19FN4O6S2/c1-12-17-14(16)19-15(18-12)20(13-6-4-3-5-7-13)8-10-27(21,22)11-9-26-28(23,24)25-2/h3-7H,8-11H2,1-2H3
InChIKeyJWRVXXKARABAOW-UHFFFAOYSA-N
MW434.47 g/mol
LogP0.78
Rot. Bonds10

About 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate

2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate (PubChem CID 20792611) has the molecular formula C15H19FN4O6S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate
PubChem CID20792611
Molecular FormulaC15H19FN4O6S2
Molecular Weight434.47 g/mol
Exact Mass434.07
IUPAC Name2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCN(c1ccccc1)c1nc(C)nc(F)n1
InChIInChI=1S/C15H19FN4O6S2/c1-12-17-14(16)19-15(18-12)20(13-6-4-3-5-7-13)8-10-27(21,22)11-9-26-28(23,24)25-2/h3-7H,8-11H2,1-2H3
InChIKeyJWRVXXKARABAOW-UHFFFAOYSA-N
XLogP0.78
TPSA128.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate?
The IUPAC name of 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate (CID 20792611) is 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate.
What is the SMILES notation for 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate?
The canonical SMILES for 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)CCN(c1ccccc1)c1nc(C)nc(F)n1.
What is the InChIKey of 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate?
The InChIKey is JWRVXXKARABAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O6S2/c1-12-17-14(16)19-15(18-12)20(13-6-4-3-5-7-13)8-10-27(21,22)11-9-26-28(23,24)25-2/h3-7H,8-11H2,1-2H3.
What are the key properties of 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate?
2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate has a molecular weight of 434.47 g/mol, XLogP of 0.78, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)ethylsulfonyl]ethyl methyl sulfate is sourced from PubChem (CID 20792611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).