6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C22H25NO3S — CID 25191836

IUPAC6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H25NO3S/c1-21(2)11-15-12-22(3,13-21)14-23(15)27(24,25)16-8-9-20-18(10-16)17-6-4-5-7-19(17)26-20/h4-10,15H,11-14H2,1-3H3
InChIKeyCAESQFWQXWILMB-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.18
Rot. Bonds2

About 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 25191836) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID25191836
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc3oc4ccccc4c3c2)C1
InChIInChI=1S/C22H25NO3S/c1-21(2)11-15-12-22(3,13-21)14-23(15)27(24,25)16-8-9-20-18(10-16)17-6-4-5-7-19(17)26-20/h4-10,15H,11-14H2,1-3H3
InChIKeyCAESQFWQXWILMB-UHFFFAOYSA-N
XLogP5.18
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 25191836) is 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc3oc4ccccc4c3c2)C1.
What is the InChIKey of 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is CAESQFWQXWILMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-21(2)11-15-12-22(3,13-21)14-23(15)27(24,25)16-8-9-20-18(10-16)17-6-4-5-7-19(17)26-20/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 383.51 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzofuran-2-ylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 25191836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).