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

C18H19FN2O5S2 — CID 53164994

IUPAC3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C18H19FN2O5S2/c19-14-5-4-8-18(9-14)28(24,25)21-12-15-10-20(11-16(13-21)26-15)27(22,23)17-6-2-1-3-7-17/h1-9,15-16H,10-13H2
InChIKeyDNHNVEKOSAJJPO-UHFFFAOYSA-N
MW426.49 g/mol
LogP1.29
Rot. Bonds4

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

3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 53164994) has the molecular formula C18H19FN2O5S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID53164994
Molecular FormulaC18H19FN2O5S2
Molecular Weight426.49 g/mol
Exact Mass426.07
IUPAC Name3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESO=S(=O)(c1ccccc1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C18H19FN2O5S2/c19-14-5-4-8-18(9-14)28(24,25)21-12-15-10-20(11-16(13-21)26-15)27(22,23)17-6-2-1-3-7-17/h1-9,15-16H,10-13H2
InChIKeyDNHNVEKOSAJJPO-UHFFFAOYSA-N
XLogP1.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
[(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
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766465
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
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

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 53164994) is 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is O=S(=O)(c1ccccc1)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.
What is the InChIKey of 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is DNHNVEKOSAJJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S2/c19-14-5-4-8-18(9-14)28(24,25)21-12-15-10-20(11-16(13-21)26-15)27(22,23)17-6-2-1-3-7-17/h1-9,15-16H,10-13H2.
What are the key properties of 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 426.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 53164994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).