6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C17H24ClNO2S — CID 58446724

IUPAC6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C17H24ClNO2S/c1-12-6-5-7-14(18)15(12)22(20,21)19-11-17(4)9-13(19)8-16(2,3)10-17/h5-7,13H,8-11H2,1-4H3
InChIKeyJRYYYHKBTFEJLZ-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.24
Rot. Bonds2

About 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 58446724) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID58446724
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C17H24ClNO2S/c1-12-6-5-7-14(18)15(12)22(20,21)19-11-17(4)9-13(19)8-16(2,3)10-17/h5-7,13H,8-11H2,1-4H3
InChIKeyJRYYYHKBTFEJLZ-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3-chloro-2-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191978
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
3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3743643
6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191329
6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60745905
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
(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50904040
6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 63664527
6-[4-(1-methoxyethyl)phenyl]sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191705
4,5-dimethyl-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]-1,3-thiazole
CID 127619911

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 58446724) is 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is Cc1cccc(Cl)c1S(=O)(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is JRYYYHKBTFEJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-12-6-5-7-14(18)15(12)22(20,21)19-11-17(4)9-13(19)8-16(2,3)10-17/h5-7,13H,8-11H2,1-4H3.
What are the key properties of 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 341.90 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58446724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).