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

C16H24N2O2S — CID 98044379

IUPAC3-[[(1S,5S)-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)c2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-5-12(17)7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m0/s1
InChIKeySBJAAFMZXQXSCV-XJKSGUPXSA-N
MW308.45 g/mol
LogP2.86
Rot. Bonds2

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

3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline (PubChem CID 98044379) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline.

Molecular Properties

Compound Name3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
PubChem CID98044379
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[[(1S,5S)-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)c2cccc(N)c2)C1
InChIInChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-5-12(17)7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m0/s1
InChIKeySBJAAFMZXQXSCV-XJKSGUPXSA-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'}

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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
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
2-oxopropyl 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 42970111
(2-amino-2-oxoethyl) 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 98342984
N-[3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]cyclopropanecarboxamide
CID 98124870
[2-(dimethylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 51671934
6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191836
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825451
[2-(carbamoylamino)-2-oxoethyl] 3-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 30825450

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The IUPAC name of 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline (CID 98044379) is 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline.
What is the SMILES notation for 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The canonical SMILES for 3-[[(1S,5S)-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)c2cccc(N)c2)C1.
What is the InChIKey of 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
The InChIKey is SBJAAFMZXQXSCV-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-15(2)8-13-9-16(3,10-15)11-18(13)21(19,20)14-6-4-5-12(17)7-14/h4-7,13H,8-11,17H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline?
3-[[(1S,5S)-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 3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline is sourced from PubChem (CID 98044379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).