3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane

C11H14FN3O2S — CID 4749448

IUPAC3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1
InChIInChI=1S/C11H14FN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2
InChIKeyVSMZCVPZSMWZIM-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.32
Rot. Bonds2

About 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane

3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (PubChem CID 4749448) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
PubChem CID4749448
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1
InChIInChI=1S/C11H14FN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2
InChIKeyVSMZCVPZSMWZIM-UHFFFAOYSA-N
XLogP0.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (CID 4749448) is 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The InChIKey is VSMZCVPZSMWZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c12-10-1-3-11(4-2-10)18(16,17)15-8-13-5-6-14(7-13)9-15/h1-4H,5-9H2.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane has a molecular weight of 271.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is sourced from PubChem (CID 4749448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).