3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide

C19H19NO3S — CID 57399776

IUPAC3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C19H19NO3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20/h1-6,11,13,17H,7-10,12H2/t17-/m1/s1
InChIKeyYWRRRMMKANROEJ-QGZVFWFLSA-N
MW341.43 g/mol
LogP2.97
Rot. Bonds2

About 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide (PubChem CID 57399776) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide
PubChem CID57399776
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIInChI=1S/C19H19NO3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20/h1-6,11,13,17H,7-10,12H2/t17-/m1/s1
InChIKeyYWRRRMMKANROEJ-QGZVFWFLSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide with MolForge

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Related Compounds

3,7-Bis(2-diethylaminoethoxy)dibenzothiophene-5-oxide
CID 11270377
3,7-Bis(2-diethylaminoethoxy)dibenzothiophene-5,5-dioxide
CID 12445986
(R)-3-(5,5-Dioxo-5H-5lambda6-dibenzothiophen-3-yloxy)-1-aza-bicyclo[2.2.2]octane
CID 57396322
(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine;hydrochloride
CID 57396849
1-[2-[4-[6-Methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]phenoxy]ethyl]piperidine
CID 50941132
7-(Benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 67324235
5-(4-((1-(2-Fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 72700250
5-(4-((1-(2,2,2-Trifluoroethyl)piperidin-4-yl)methoxy)phenyl)-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 72700527
(4aS,9aR)-7-(2-phenylphenyl)sulfonyl-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 57396850
(4aS,9aR)-7-(benzenesulfonyl)-1,2,3,4,4a,9a-hexahydro-[1]benzofuro[2,3-c]pyridine
CID 57398613
3,7-Bis[(3S)-1-azabicyclo[2.2.2]octan-3-yloxy]-dibenzothiophene
CID 11293451
(3R)-3-[7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophen-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 11464691

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide?
The IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide (CID 57399776) is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21.
What is the InChIKey of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide?
The InChIKey is YWRRRMMKANROEJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-24(22)18-4-2-1-3-15(18)16-6-5-14(11-19(16)24)23-17-12-20-9-7-13(17)8-10-20/h1-6,11,13,17H,7-10,12H2/t17-/m1/s1.
What are the key properties of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide?
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide has a molecular weight of 341.43 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 57399776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).