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

C13H26N2O2S — CID 103815561

IUPAC3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)S(=O)(=O)CCN1CCC2CCC(C1)N2
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)18(16,17)9-8-15-7-6-11-4-5-12(10-15)14-11/h11-12,14H,4-10H2,1-3H3
InChIKeySJALEQXRUFVDGV-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.03
Rot. Bonds3

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

3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 103815561) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID103815561
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)S(=O)(=O)CCN1CCC2CCC(C1)N2
InChIInChI=1S/C13H26N2O2S/c1-13(2,3)18(16,17)9-8-15-7-6-11-4-5-12(10-15)14-11/h11-12,14H,4-10H2,1-3H3
InChIKeySJALEQXRUFVDGV-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane (CID 103815561) is 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane is CC(C)(C)S(=O)(=O)CCN1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is SJALEQXRUFVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,3)18(16,17)9-8-15-7-6-11-4-5-12(10-15)14-11/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 274.43 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 103815561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).