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

C12H17N3O3S — CID 4749449

IUPAC3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1
InChIInChI=1S/C12H17N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3
InChIKeyBGBMFPVNTFSDMT-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.19
Rot. Bonds3

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

3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (PubChem CID 4749449) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
PubChem CID4749449
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1
InChIInChI=1S/C12H17N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3
InChIKeyBGBMFPVNTFSDMT-UHFFFAOYSA-N
XLogP0.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-((4-Methoxyphenyl)sulfonyl)piperazine
CID 797560
1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1,4-Bis[(4-methoxyphenyl)sulfonyl]piperazine
CID 1104493
3-[(3,4-Dimethoxyphenyl)sulfonyl]-1,3,5-triazabicyclo[3.2.1]octane
CID 1508673
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
2-[(4-Methoxyphenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6467288
3-[(4-methoxyphenyl)sulfonyl]-N,N,2-trimethylimidazolidine-1-carboxamide
CID 6498838
1-((p-Methoxyphenyl)sulfonyl)piperidine
CID 247209
1-(4-Methoxyphenyl)sulfonylazepane
CID 247212
(1S,4S)-2-(4-methoxyphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192962
N-(2-Azepan-1-yl-ethyl)-3-iodo-4-methoxy-N-methyl-benzenesulfonamide
CID 10718443

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (CID 4749449) is 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The InChIKey is BGBMFPVNTFSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane has a molecular weight of 283.35 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is sourced from PubChem (CID 4749449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).