N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine

C11H17FN4O3S — CID 89127788

IUPACN-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine
SMILESC=CS(=O)(=O)C(C)OC(C)N(C)c1nc(C)nc(F)n1
InChIInChI=1S/C11H17FN4O3S/c1-6-20(17,18)9(4)19-8(3)16(5)11-14-7(2)13-10(12)15-11/h6,8-9H,1H2,2-5H3
InChIKeyNBCNJPFDLMEBDD-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.02
Rot. Bonds6

About N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine

N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine (PubChem CID 89127788) has the molecular formula C11H17FN4O3S and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine
PubChem CID89127788
Molecular FormulaC11H17FN4O3S
Molecular Weight304.35 g/mol
Exact Mass304.10
IUPAC NameN-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine
SMILESC=CS(=O)(=O)C(C)OC(C)N(C)c1nc(C)nc(F)n1
InChIInChI=1S/C11H17FN4O3S/c1-6-20(17,18)9(4)19-8(3)16(5)11-14-7(2)13-10(12)15-11/h6,8-9H,1H2,2-5H3
InChIKeyNBCNJPFDLMEBDD-UHFFFAOYSA-N
XLogP1.02
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine?
The IUPAC name of N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine (CID 89127788) is N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine is C=CS(=O)(=O)C(C)OC(C)N(C)c1nc(C)nc(F)n1.
What is the InChIKey of N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine?
The InChIKey is NBCNJPFDLMEBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3S/c1-6-20(17,18)9(4)19-8(3)16(5)11-14-7(2)13-10(12)15-11/h6,8-9H,1H2,2-5H3.
What are the key properties of N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine?
N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine has a molecular weight of 304.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethenylsulfonylethoxy)ethyl]-4-fluoro-N,6-dimethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 89127788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).