(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C16H23NO2S — CID 124544612

IUPAC(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-15(2)9-13-10-16(3,11-15)12-17(13)20(18,19)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyFPUKGFSQJNYRDN-XJKSGUPXSA-N
MW293.43 g/mol
LogP3.28
Rot. Bonds2

About (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 124544612) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID124544612
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO2S/c1-15(2)9-13-10-16(3,11-15)12-17(13)20(18,19)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,16+/m0/s1
InChIKeyFPUKGFSQJNYRDN-XJKSGUPXSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
1,3,3-trimethyl-6-(4-phenoxyphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
CID 25191707
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
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
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
(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50904040
6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191836
N-[3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]phenyl]cyclopropanecarboxamide
CID 98124870
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 (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 124544612) is (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is FPUKGFSQJNYRDN-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-15(2)9-13-10-16(3,11-15)12-17(13)20(18,19)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 293.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 124544612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).