11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene

C15H12F3N3O2S — CID 67309088

IUPAC11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2C=CC1c1cn[nH]c1C2
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)9-1-4-11(5-2-9)24(22,23)21-10-3-6-14(21)12-8-19-20-13(12)7-10/h1-6,8,10,14H,7H2,(H,19,20)
InChIKeyLCKJGUKNVXOMSY-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.65
Rot. Bonds2

About 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene

11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene (PubChem CID 67309088) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
PubChem CID67309088
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2C=CC1c1cn[nH]c1C2
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)9-1-4-11(5-2-9)24(22,23)21-10-3-6-14(21)12-8-19-20-13(12)7-10/h1-6,8,10,14H,7H2,(H,19,20)
InChIKeyLCKJGUKNVXOMSY-UHFFFAOYSA-N
XLogP2.65
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene (CID 67309088) is 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2C=CC1c1cn[nH]c1C2.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene?
The InChIKey is LCKJGUKNVXOMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)9-1-4-11(5-2-9)24(22,23)21-10-3-6-14(21)12-8-19-20-13(12)7-10/h1-6,8,10,14H,7H2,(H,19,20).
What are the key properties of 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene?
11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene has a molecular weight of 355.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene is sourced from PubChem (CID 67309088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).