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

C13H19N3O3S — CID 4749450

IUPAC3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)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
InChIKeyFPFQCCHPJAYNAT-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.58
Rot. Bonds4

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

3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (PubChem CID 4749450) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
PubChem CID4749450
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)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
InChIKeyFPFQCCHPJAYNAT-UHFFFAOYSA-N
XLogP0.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
3-[(3,4-Dimethoxyphenyl)sulfonyl]-1,3,5-triazabicyclo[3.2.1]octane
CID 1508673
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
3-[(4-methoxyphenyl)sulfonyl]-N,N,2-trimethylimidazolidine-1-carboxamide
CID 6498838
1-[(4-Ethoxyphenyl)sulfonyl]pyrrolidine
CID 893819
3-(4-Methoxy-benzenesulfonyl)-1,3,5-triaza-bicyclo[3.2.1]octane
CID 4749449
Thiol-arylsulfonamide, 12b
CID 25138247
1-(4-Ethoxyphenyl)sulfonylazepane
CID 247216
4-(3-Pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 60145489
4-(4-Pyrrolidin-1-ylbutoxy)benzenesulfonamide
CID 60145492
1-(4-Butoxyphenyl)sulfonylpiperidine
CID 2054877
{3-[(4-Methoxyphenyl)sulfonyl]-5-methylimidazolidin-1-yl}(morpholin-4-yl)methanone
CID 6498820

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (CID 4749450) is 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is CCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The InChIKey is FPFQCCHPJAYNAT-UHFFFAOYSA-N. 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.
What are the key properties of 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane has a molecular weight of 297.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is sourced from PubChem (CID 4749450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).