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

C16H21FN4O6S2 — CID 59114914

IUPAC2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCN(c1ccccc1)c1nc(C)nc(F)n1
InChIInChI=1S/C16H21FN4O6S2/c1-13-18-15(17)20-16(19-13)21(14-7-4-3-5-8-14)9-6-11-28(22,23)12-10-27-29(24,25)26-2/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyHOAWRHUAMGEBKH-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.17
Rot. Bonds11

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

2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate (PubChem CID 59114914) has the molecular formula C16H21FN4O6S2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate
PubChem CID59114914
Molecular FormulaC16H21FN4O6S2
Molecular Weight448.50 g/mol
Exact Mass448.09
IUPAC Name2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCN(c1ccccc1)c1nc(C)nc(F)n1
InChIInChI=1S/C16H21FN4O6S2/c1-13-18-15(17)20-16(19-13)21(14-7-4-3-5-8-14)9-6-11-28(22,23)12-10-27-29(24,25)26-2/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeyHOAWRHUAMGEBKH-UHFFFAOYSA-N
XLogP1.17
TPSA128.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate?
The IUPAC name of 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate (CID 59114914) is 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate.
What is the SMILES notation for 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate?
The canonical SMILES for 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)CCCN(c1ccccc1)c1nc(C)nc(F)n1.
What is the InChIKey of 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate?
The InChIKey is HOAWRHUAMGEBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O6S2/c1-13-18-15(17)20-16(19-13)21(14-7-4-3-5-8-14)9-6-11-28(22,23)12-10-27-29(24,25)26-2/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate?
2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate has a molecular weight of 448.50 g/mol, XLogP of 1.17, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(4-fluoro-6-methyl-1,3,5-triazin-2-yl)anilino)propylsulfonyl]ethyl methyl sulfate is sourced from PubChem (CID 59114914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).