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

C18H20N2O2S — CID 110663227

IUPAC4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=S(=O)(Cc1ccccc1)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C18H20N2O2S/c21-23(22,14-15-6-2-1-3-7-15)20-13-12-19-11-5-9-16-8-4-10-17(20)18(16)19/h1-4,6-8,10H,5,9,11-14H2
InChIKeyBKZXGMRLXPDOHV-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.79
Rot. Bonds3

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

4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 110663227) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID110663227
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESO=S(=O)(Cc1ccccc1)N1CCN2CCCc3cccc1c32
InChIInChI=1S/C18H20N2O2S/c21-23(22,14-15-6-2-1-3-7-15)20-13-12-19-11-5-9-16-8-4-10-17(20)18(16)19/h1-4,6-8,10H,5,9,11-14H2
InChIKeyBKZXGMRLXPDOHV-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 110663227) is 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is O=S(=O)(Cc1ccccc1)N1CCN2CCCc3cccc1c32.
What is the InChIKey of 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is BKZXGMRLXPDOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-23(22,14-15-6-2-1-3-7-15)20-13-12-19-11-5-9-16-8-4-10-17(20)18(16)19/h1-4,6-8,10H,5,9,11-14H2.
What are the key properties of 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 328.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 110663227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).