6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C17H24ClNO2S — CID 25191329

IUPAC6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2S/c1-16(2)8-15-9-17(3,11-16)12-19(15)22(20,21)10-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3
InChIKeyNOTIVOSGSATQQV-UHFFFAOYSA-N
MW341.90 g/mol
LogP4.07
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 25191329) has the molecular formula C17H24ClNO2S and a molecular weight of 341.90 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID25191329
Molecular FormulaC17H24ClNO2S
Molecular Weight341.90 g/mol
Exact Mass341.12
IUPAC Name6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2S/c1-16(2)8-15-9-17(3,11-16)12-19(15)22(20,21)10-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3
InChIKeyNOTIVOSGSATQQV-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50904040
(1R,5R)-6-[(4-chlorophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50937998
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 58446724
6-(3-chloro-2-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191978
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60745905
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide
CID 159059200
(1R,5S)-6-(2,5-dimethylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 11917039
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 58446736
3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 98044379

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 25191329) is 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is NOTIVOSGSATQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2S/c1-16(2)8-15-9-17(3,11-16)12-19(15)22(20,21)10-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 341.90 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25191329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).