4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline

C16H24N2O2S — CID 50936527

IUPAC4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-12(17)5-7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m1/s1
InChIKeyZFKKFYFTGRHWSA-CJNGLKHVSA-N
MW308.45 g/mol
LogP2.86
Rot. Bonds2

About 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline

4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline (PubChem CID 50936527) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline.

Molecular Properties

Compound Name4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
PubChem CID50936527
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-12(17)5-7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m1/s1
InChIKeyZFKKFYFTGRHWSA-CJNGLKHVSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline with MolForge

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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
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
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
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191705
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The IUPAC name of 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline (CID 50936527) is 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline.
What is the SMILES notation for 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The canonical SMILES for 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline is CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The InChIKey is ZFKKFYFTGRHWSA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-12(17)5-7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline has a molecular weight of 308.45 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline is sourced from PubChem (CID 50936527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).