3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

C12H24N2O2S — CID 115314221

IUPAC3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)CS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)9-17(15,16)14-7-6-10-4-5-11(8-14)13-10/h10-11,13H,4-9H2,1-3H3
InChIKeyOAFDYUXDIWVYAX-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.19
Rot. Bonds2

About 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314221) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314221
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)CS(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H24N2O2S/c1-12(2,3)9-17(15,16)14-7-6-10-4-5-11(8-14)13-10/h10-11,13H,4-9H2,1-3H3
InChIKeyOAFDYUXDIWVYAX-UHFFFAOYSA-N
XLogP1.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948
1-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]ethanol
CID 106837151
3-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989330
3-pyrrolidin-1-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989191
N-methyl-N-propyl-3,9-diazabicyclo[4.2.1]nonane-3-sulfonamide
CID 119989155
3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103815561

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314221) is 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is CC(C)(C)CS(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is OAFDYUXDIWVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2,3)9-17(15,16)14-7-6-10-4-5-11(8-14)13-10/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 260.40 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).