10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C22H20F3N3O2S — CID 56679251

IUPAC10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-6-8-18(9-7-16)31(29,30)28-17-10-15(14-4-2-1-3-5-14)11-21(28)19-13-26-27-20(19)12-17/h1-9,13,15,17,21H,10-12H2,(H,26,27)
InChIKeyHOWZRGMUXMOUAI-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.66
Rot. Bonds3

About 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56679251) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56679251
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)16-6-8-18(9-7-16)31(29,30)28-17-10-15(14-4-2-1-3-5-14)11-21(28)19-13-26-27-20(19)12-17/h1-9,13,15,17,21H,10-12H2,(H,26,27)
InChIKeyHOWZRGMUXMOUAI-UHFFFAOYSA-N
XLogP4.66
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56679251) is 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2.
What is the InChIKey of 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is HOWZRGMUXMOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)16-6-8-18(9-7-16)31(29,30)28-17-10-15(14-4-2-1-3-5-14)11-21(28)19-13-26-27-20(19)12-17/h1-9,13,15,17,21H,10-12H2,(H,26,27).
What are the key properties of 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 447.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56679251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).