11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

C9H13N3O2S — CID 59381679

IUPAC11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCS(=O)(=O)N1C2CCC1c1cn[nH]c1C2
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)12-6-2-3-9(12)7-5-10-11-8(7)4-6/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyFXYJMYPEOUZAAY-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.43
Rot. Bonds1

About 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene

11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (PubChem CID 59381679) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
PubChem CID59381679
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene
SMILESCS(=O)(=O)N1C2CCC1c1cn[nH]c1C2
InChIInChI=1S/C9H13N3O2S/c1-15(13,14)12-6-2-3-9(12)7-5-10-11-8(7)4-6/h5-6,9H,2-4H2,1H3,(H,10,11)
InChIKeyFXYJMYPEOUZAAY-UHFFFAOYSA-N
XLogP0.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The IUPAC name of 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene (CID 59381679) is 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The canonical SMILES for 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is CS(=O)(=O)N1C2CCC1c1cn[nH]c1C2.
What is the InChIKey of 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
The InChIKey is FXYJMYPEOUZAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15(13,14)12-6-2-3-9(12)7-5-10-11-8(7)4-6/h5-6,9H,2-4H2,1H3,(H,10,11).
What are the key properties of 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene?
11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene has a molecular weight of 227.29 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylsulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 59381679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).