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

C22H27NO3S — CID 25191707

IUPAC1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3S/c1-21(2)13-17-14-22(3,15-21)16-23(17)27(24,25)20-11-9-19(10-12-20)26-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
InChIKeyANXDHDFLAGLVOY-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.07
Rot. Bonds4

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

1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane (PubChem CID 25191707) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
PubChem CID25191707
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3S/c1-21(2)13-17-14-22(3,15-21)16-23(17)27(24,25)20-11-9-19(10-12-20)26-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
InChIKeyANXDHDFLAGLVOY-UHFFFAOYSA-N
XLogP5.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191705
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191836
(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50904040
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
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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane (CID 25191707) is 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The InChIKey is ANXDHDFLAGLVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-21(2)13-17-14-22(3,15-21)16-23(17)27(24,25)20-11-9-19(10-12-20)26-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane has a molecular weight of 385.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25191707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).