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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Related Compounds

3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1-(benzenesulfonyl)-3-fluoroazetidine
CID 141433694
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
(5S)-3-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
CID 163809174
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
[4-(benzenesulfonyl)-6-(hydroxymethyl)morpholin-2-yl]methanol
CID 18540374
(1R,9S)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809944
11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 85006779
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
3-(3-bromophenyl)sulfonyl-3-azabicyclo[3.3.1]nonane
CID 114196706

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).