3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane

C13H18N2O2S — CID 19044688

IUPAC3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)N1CC2CNCC(C2)C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,13-4-2-1-3-5-13)15-9-11-6-12(10-15)8-14-7-11/h1-5,11-12,14H,6-10H2
InChIKeyXWJNWIRKHFAHNU-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.92
Rot. Bonds2

About 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane

3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 19044688) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane
PubChem CID19044688
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)N1CC2CNCC(C2)C1
InChIInChI=1S/C13H18N2O2S/c16-18(17,13-4-2-1-3-5-13)15-9-11-6-12(10-15)8-14-7-11/h1-5,11-12,14H,6-10H2
InChIKeyXWJNWIRKHFAHNU-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane (CID 19044688) is 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane is O=S(=O)(c1ccccc1)N1CC2CNCC(C2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is XWJNWIRKHFAHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17,13-4-2-1-3-5-13)15-9-11-6-12(10-15)8-14-7-11/h1-5,11-12,14H,6-10H2.
What are the key properties of 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane?
3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 266.37 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 19044688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).