7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide

C14H17F2NO2S — CID 86812417

IUPAC7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
SMILESO=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2(F)F
InChIInChI=1S/C14H17F2NO2S/c15-14(16)12-7-17(6-11-4-2-1-3-5-11)8-13(14)10-20(18,19)9-12/h1-5,12-13H,6-10H2
InChIKeyZJKVVVXDFHTPLT-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.80
Rot. Bonds2

About 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide

7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide (PubChem CID 86812417) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide.

Molecular Properties

Compound Name7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
PubChem CID86812417
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
SMILESO=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2(F)F
InChIInChI=1S/C14H17F2NO2S/c15-14(16)12-7-17(6-11-4-2-1-3-5-11)8-13(14)10-20(18,19)9-12/h1-5,12-13H,6-10H2
InChIKeyZJKVVVXDFHTPLT-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The IUPAC name of 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide (CID 86812417) is 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide.
What is the SMILES notation for 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The canonical SMILES for 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide is O=S1(=O)CC2CN(Cc3ccccc3)CC(C1)C2(F)F.
What is the InChIKey of 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The InChIKey is ZJKVVVXDFHTPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-14(16)12-7-17(6-11-4-2-1-3-5-11)8-13(14)10-20(18,19)9-12/h1-5,12-13H,6-10H2.
What are the key properties of 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide has a molecular weight of 301.36 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-9,9-difluoro-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide is sourced from PubChem (CID 86812417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).