1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C12H16N2O3S — CID 154236763

IUPAC1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)C12CNCC(CNC1)O2
InChIInChI=1S/C12H16N2O3S/c15-18(16,11-4-2-1-3-5-11)12-8-13-6-10(17-12)7-14-9-12/h1-5,10,13-14H,6-9H2
InChIKeyOYSGSUVKWAEYGP-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.25
Rot. Bonds2

About 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 154236763) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID154236763
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)C12CNCC(CNC1)O2
InChIInChI=1S/C12H16N2O3S/c15-18(16,11-4-2-1-3-5-11)12-8-13-6-10(17-12)7-14-9-12/h1-5,10,13-14H,6-9H2
InChIKeyOYSGSUVKWAEYGP-UHFFFAOYSA-N
XLogP-0.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 154236763) is 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is O=S(=O)(c1ccccc1)C12CNCC(CNC1)O2.
What is the InChIKey of 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is OYSGSUVKWAEYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-18(16,11-4-2-1-3-5-11)12-8-13-6-10(17-12)7-14-9-12/h1-5,10,13-14H,6-9H2.
What are the key properties of 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 268.34 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 154236763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).