3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine

C15H18FNO2S — CID 170076388

IUPAC3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine
SMILESCS(=O)(=O)c1cc(F)ccc1C12CC(C3CNC3)(C1)C2
InChIInChI=1S/C15H18FNO2S/c1-20(18,19)13-4-11(16)2-3-12(13)15-7-14(8-15,9-15)10-5-17-6-10/h2-4,10,17H,5-9H2,1H3
InChIKeyNSPZNBCCYANQQT-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.87
Rot. Bonds3

About 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine

3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine (PubChem CID 170076388) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine.

Molecular Properties

Compound Name3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine
PubChem CID170076388
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Name3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine
SMILESCS(=O)(=O)c1cc(F)ccc1C12CC(C3CNC3)(C1)C2
InChIInChI=1S/C15H18FNO2S/c1-20(18,19)13-4-11(16)2-3-12(13)15-7-14(8-15,9-15)10-5-17-6-10/h2-4,10,17H,5-9H2,1H3
InChIKeyNSPZNBCCYANQQT-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine?
The IUPAC name of 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine (CID 170076388) is 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine.
What is the SMILES notation for 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine?
The canonical SMILES for 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine is CS(=O)(=O)c1cc(F)ccc1C12CC(C3CNC3)(C1)C2.
What is the InChIKey of 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine?
The InChIKey is NSPZNBCCYANQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-20(18,19)13-4-11(16)2-3-12(13)15-7-14(8-15,9-15)10-5-17-6-10/h2-4,10,17H,5-9H2,1H3.
What are the key properties of 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine?
3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine has a molecular weight of 295.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-2-methylsulfonylphenyl)-1-bicyclo[1.1.1]pentanyl]azetidine is sourced from PubChem (CID 170076388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).