6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C19H29NO3S — CID 25191705

IUPAC6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCOC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H29NO3S/c1-14(23-5)15-6-8-17(9-7-15)24(21,22)20-13-19(4)11-16(20)10-18(2,3)12-19/h6-9,14,16H,10-13H2,1-5H3
InChIKeyUPVQVDVSHPSNRH-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.98
Rot. Bonds4

About 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 25191705) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID25191705
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCOC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H29NO3S/c1-14(23-5)15-6-8-17(9-7-15)24(21,22)20-13-19(4)11-16(20)10-18(2,3)12-19/h6-9,14,16H,10-13H2,1-5H3
InChIKeyUPVQVDVSHPSNRH-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol;1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanone
CID 159150609
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
bis([4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane);tris(1-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]ethanol);2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
CID 158051706
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
[4-(2-methoxypropan-2-yl)phenyl]-methylidene-oxo-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-λ6-sulfane;2-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]phenyl]propan-2-ol
CID 158853352
N-(4-methylpiperazin-1-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4180197
2,2-dimethyl-5-[[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539473

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 25191705) is 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is COC(C)c1ccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is UPVQVDVSHPSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-14(23-5)15-6-8-17(9-7-15)24(21,22)20-13-19(4)11-16(20)10-18(2,3)12-19/h6-9,14,16H,10-13H2,1-5H3.
What are the key properties of 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 351.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25191705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).