3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane

C13H21N3O3S+2 — CID 7263563

IUPAC3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
SMILESCCOc1ccc(S(=O)(=O)N2C[NH+]3CC[NH+](C2)C3)cc1
InChIInChI=1S/C13H19N3O3S/c1-2-19-12-3-5-13(6-4-12)20(17,18)16-10-14-7-8-15(9-14)11-16/h3-6H,2,7-11H2,1H3/p+2
InChIKeyFPFQCCHPJAYNAT-UHFFFAOYSA-P
MW299.40 g/mol
LogP-2.25
Rot. Bonds4

About 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane

3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane (PubChem CID 7263563) has the molecular formula C13H21N3O3S+2 and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
PubChem CID7263563
Molecular FormulaC13H21N3O3S+2
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
SMILESCCOc1ccc(S(=O)(=O)N2C[NH+]3CC[NH+](C2)C3)cc1
InChIInChI=1S/C13H19N3O3S/c1-2-19-12-3-5-13(6-4-12)20(17,18)16-10-14-7-8-15(9-14)11-16/h3-6H,2,7-11H2,1H3/p+2
InChIKeyFPFQCCHPJAYNAT-UHFFFAOYSA-P
XLogP-2.25
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane
CID 3394511
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
3-(4-ethoxyphenyl)sulfonyl-1,3-oxazolidine
CID 110740101
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
CID 8746758
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane (CID 7263563) is 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane is CCOc1ccc(S(=O)(=O)N2C[NH+]3CC[NH+](C2)C3)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
The InChIKey is FPFQCCHPJAYNAT-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19N3O3S/c1-2-19-12-3-5-13(6-4-12)20(17,18)16-10-14-7-8-15(9-14)11-16/h3-6H,2,7-11H2,1H3/p+2.
What are the key properties of 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane?
3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane has a molecular weight of 299.40 g/mol, XLogP of -2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfonyl-3-aza-1,5-diazoniabicyclo[3.2.1]octane is sourced from PubChem (CID 7263563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).