1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane

C16H23NO2S — CID 90482026

IUPAC1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CCCCC23C)cc1
InChIInChI=1S/C16H23NO2S/c1-13-6-8-14(9-7-13)20(18,19)17-12-15(2)10-4-5-11-16(15,17)3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyQGOVDRAHXXXKKM-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.34
Rot. Bonds2

About 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane

1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane (PubChem CID 90482026) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane.

Molecular Properties

Compound Name1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
PubChem CID90482026
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CCCCC23C)cc1
InChIInChI=1S/C16H23NO2S/c1-13-6-8-14(9-7-13)20(18,19)17-12-15(2)10-4-5-11-16(15,17)3/h6-9H,4-5,10-12H2,1-3H3
InChIKeyQGOVDRAHXXXKKM-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene
CID 94036916
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
2-azaspiro[3.3]heptane;2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptane
CID 157437716
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The IUPAC name of 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane (CID 90482026) is 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane.
What is the SMILES notation for 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The canonical SMILES for 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane is Cc1ccc(S(=O)(=O)N2CC3(C)CCCCC23C)cc1.
What is the InChIKey of 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
The InChIKey is QGOVDRAHXXXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-6-8-14(9-7-13)20(18,19)17-12-15(2)10-4-5-11-16(15,17)3/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane?
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane has a molecular weight of 293.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane is sourced from PubChem (CID 90482026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).