3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C12H15FN2O3S — CID 83290781

IUPAC3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cccc(F)c1)N1CC2CNCC(C1)O2
InChIInChI=1S/C12H15FN2O3S/c13-9-2-1-3-12(4-9)19(16,17)15-7-10-5-14-6-11(8-15)18-10/h1-4,10-11,14H,5-8H2
InChIKeyONAHUNUGIOBANQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.19
Rot. Bonds2

About 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 83290781) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID83290781
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1cccc(F)c1)N1CC2CNCC(C1)O2
InChIInChI=1S/C12H15FN2O3S/c13-9-2-1-3-12(4-9)19(16,17)15-7-10-5-14-6-11(8-15)18-10/h1-4,10-11,14H,5-8H2
InChIKeyONAHUNUGIOBANQ-UHFFFAOYSA-N
XLogP0.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
4-ethyl-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207758
1-(3-fluorophenyl)sulfonyl-2,5-dihydropyrrole
CID 3830927
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131649540
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 83290781) is 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is O=S(=O)(c1cccc(F)c1)N1CC2CNCC(C1)O2.
What is the InChIKey of 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is ONAHUNUGIOBANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c13-9-2-1-3-12(4-9)19(16,17)15-7-10-5-14-6-11(8-15)18-10/h1-4,10-11,14H,5-8H2.
What are the key properties of 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 286.33 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 83290781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).