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

C10H17ClN4O6S2 — CID 20792602

IUPAC2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(Cl)n1
InChIInChI=1S/C10H17ClN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15)
InChIKeyFYNOJNDNJKPLAU-UHFFFAOYSA-N
MW388.86 g/mol
LogP-0.04
Rot. Bonds10

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

2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate (PubChem CID 20792602) has the molecular formula C10H17ClN4O6S2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
PubChem CID20792602
Molecular FormulaC10H17ClN4O6S2
Molecular Weight388.86 g/mol
Exact Mass388.03
IUPAC Name2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(Cl)n1
InChIInChI=1S/C10H17ClN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15)
InChIKeyFYNOJNDNJKPLAU-UHFFFAOYSA-N
XLogP-0.04
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The IUPAC name of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate (CID 20792602) is 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate.
What is the SMILES notation for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The canonical SMILES for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate is COS(=O)(=O)OCCS(=O)(=O)CCCNc1nc(C)nc(Cl)n1.
What is the InChIKey of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
The InChIKey is FYNOJNDNJKPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O6S2/c1-8-13-9(11)15-10(14-8)12-4-3-6-22(16,17)7-5-21-23(18,19)20-2/h3-7H2,1-2H3,(H,12,13,14,15).
What are the key properties of 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate?
2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate has a molecular weight of 388.86 g/mol, XLogP of -0.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]propylsulfonyl]ethyl methyl sulfate is sourced from PubChem (CID 20792602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).