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

C9H15FN4O6S2 — CID 20792610

IUPAC2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCNc1nc(C)nc(F)n1
InChIInChI=1S/C9H15FN4O6S2/c1-7-12-8(10)14-9(13-7)11-3-5-21(15,16)6-4-20-22(17,18)19-2/h3-6H2,1-2H3,(H,11,12,13,14)
InChIKeyNDFJJIPAKGZCSX-UHFFFAOYSA-N
MW358.37 g/mol
LogP-0.95
Rot. Bonds9

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

2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate (PubChem CID 20792610) has the molecular formula C9H15FN4O6S2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate
PubChem CID20792610
Molecular FormulaC9H15FN4O6S2
Molecular Weight358.37 g/mol
Exact Mass358.04
IUPAC Name2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCNc1nc(C)nc(F)n1
InChIInChI=1S/C9H15FN4O6S2/c1-7-12-8(10)14-9(13-7)11-3-5-21(15,16)6-4-20-22(17,18)19-2/h3-6H2,1-2H3,(H,11,12,13,14)
InChIKeyNDFJJIPAKGZCSX-UHFFFAOYSA-N
XLogP-0.95
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate?
The IUPAC name of 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate (CID 20792610) is 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate.
What is the SMILES notation for 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate?
The canonical SMILES for 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)CCNc1nc(C)nc(F)n1.
What is the InChIKey of 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate?
The InChIKey is NDFJJIPAKGZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4O6S2/c1-7-12-8(10)14-9(13-7)11-3-5-21(15,16)6-4-20-22(17,18)19-2/h3-6H2,1-2H3,(H,11,12,13,14).
What are the key properties of 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate?
2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate has a molecular weight of 358.37 g/mol, XLogP of -0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluoro-6-methyl-1,3,5-triazin-2-yl)amino]ethylsulfonyl]ethyl methyl sulfate is sourced from PubChem (CID 20792610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).