4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C15H22N2O2S — CID 110663213

IUPAC4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCCCS(=O)(=O)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C15H22N2O2S/c1-2-3-12-20(18,19)17-11-10-16-9-5-7-13-6-4-8-14(17)15(13)16/h4,6,8H,2-3,5,7,9-12H2,1H3
InChIKeyIVWYKIJJQSOWRH-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.39
Rot. Bonds4

About 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 110663213) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID110663213
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCCCS(=O)(=O)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C15H22N2O2S/c1-2-3-12-20(18,19)17-11-10-16-9-5-7-13-6-4-8-14(17)15(13)16/h4,6,8H,2-3,5,7,9-12H2,1H3
InChIKeyIVWYKIJJQSOWRH-UHFFFAOYSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 110663213) is 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CCCCS(=O)(=O)N1CCN2CCCc3cccc1c32.
What is the InChIKey of 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is IVWYKIJJQSOWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-3-12-20(18,19)17-11-10-16-9-5-7-13-6-4-8-14(17)15(13)16/h4,6,8H,2-3,5,7,9-12H2,1H3.
What are the key properties of 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 294.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 110663213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).