9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C15H22N2O2S — CID 120719391

IUPAC9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1C
InChIInChI=1S/C15H22N2O2S/c1-11-3-6-15(9-12(11)2)20(18,19)17-13-4-5-14(17)10-16-8-7-13/h3,6,9,13-14,16H,4-5,7-8,10H2,1-2H3
InChIKeyDOSMVOYWTGTHQL-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.82
Rot. Bonds2

About 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719391) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719391
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1C
InChIInChI=1S/C15H22N2O2S/c1-11-3-6-15(9-12(11)2)20(18,19)17-13-4-5-14(17)10-16-8-7-13/h3,6,9,13-14,16H,4-5,7-8,10H2,1-2H3
InChIKeyDOSMVOYWTGTHQL-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719113
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(2-chloro-3-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719229
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719391) is 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1C.
What is the InChIKey of 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DOSMVOYWTGTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-3-6-15(9-12(11)2)20(18,19)17-13-4-5-14(17)10-16-8-7-13/h3,6,9,13-14,16H,4-5,7-8,10H2,1-2H3.
What are the key properties of 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 294.42 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).