(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C18H27NO2S — CID 11917039

IUPAC(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C18H27NO2S/c1-13-6-7-14(2)16(8-13)22(20,21)19-12-18(5)10-15(19)9-17(3,4)11-18/h6-8,15H,9-12H2,1-5H3/t15-,18-/m0/s1
InChIKeyDBBDJJUNLNFEII-YJBOKZPZSA-N
MW321.49 g/mol
LogP3.89
Rot. Bonds2

About (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 11917039) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID11917039
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1
InChIInChI=1S/C18H27NO2S/c1-13-6-7-14(2)16(8-13)22(20,21)19-12-18(5)10-15(19)9-17(3,4)11-18/h6-8,15H,9-12H2,1-5H3/t15-,18-/m0/s1
InChIKeyDBBDJJUNLNFEII-YJBOKZPZSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.89
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
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 3969594
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
6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 61074304
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
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
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
6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60745905

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 11917039) is (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is Cc1ccc(C)c(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1.
What is the InChIKey of (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is DBBDJJUNLNFEII-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-13-6-7-14(2)16(8-13)22(20,21)19-12-18(5)10-15(19)9-17(3,4)11-18/h6-8,15H,9-12H2,1-5H3/t15-,18-/m0/s1.
What are the key properties of (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 321.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11917039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).