6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

C15H20FN5O6S2 — CID 20792617

IUPAC6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(F)nc(N(CCS(=O)(=O)CCOSOOOC)c2ccccc2)n1
InChIInChI=1S/C15H20FN5O6S2/c1-17-14-18-13(16)19-15(20-14)21(12-6-4-3-5-7-12)8-10-29(22,23)11-9-25-28-27-26-24-2/h3-7H,8-11H2,1-2H3,(H,17,18,19,20)
InChIKeyVGCOCESLNGAEEW-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.69
Rot. Bonds13

About 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 20792617) has the molecular formula C15H20FN5O6S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID20792617
Molecular FormulaC15H20FN5O6S2
Molecular Weight449.49 g/mol
Exact Mass449.08
IUPAC Name6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(F)nc(N(CCS(=O)(=O)CCOSOOOC)c2ccccc2)n1
InChIInChI=1S/C15H20FN5O6S2/c1-17-14-18-13(16)19-15(20-14)21(12-6-4-3-5-7-12)8-10-29(22,23)11-9-25-28-27-26-24-2/h3-7H,8-11H2,1-2H3,(H,17,18,19,20)
InChIKeyVGCOCESLNGAEEW-UHFFFAOYSA-N
XLogP1.69
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 20792617) is 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is CNc1nc(F)nc(N(CCS(=O)(=O)CCOSOOOC)c2ccccc2)n1.
What is the InChIKey of 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VGCOCESLNGAEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O6S2/c1-17-14-18-13(16)19-15(20-14)21(12-6-4-3-5-7-12)8-10-29(22,23)11-9-25-28-27-26-24-2/h3-7H,8-11H2,1-2H3,(H,17,18,19,20).
What are the key properties of 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 449.49 g/mol, XLogP of 1.69, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-[2-(2-methoxyperoxysulfanyloxyethylsulfonyl)ethyl]-4-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 20792617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).