12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one

C18H14F3NO3S — CID 59268912

IUPAC12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1CC2c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)11-5-7-13(8-6-11)26(24,25)22-16-9-12(23)10-17(22)15-4-2-1-3-14(15)16/h1-8,16-17H,9-10H2
InChIKeyFIRFBWZOROMDJF-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.86
Rot. Bonds2

About 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one

12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 59268912) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID59268912
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESO=C1CC2c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3NO3S/c19-18(20,21)11-5-7-13(8-6-11)26(24,25)22-16-9-12(23)10-17(22)15-4-2-1-3-14(15)16/h1-8,16-17H,9-10H2
InChIKeyFIRFBWZOROMDJF-UHFFFAOYSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (CID 59268912) is 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is O=C1CC2c3ccccc3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is FIRFBWZOROMDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c19-18(20,21)11-5-7-13(8-6-11)26(24,25)22-16-9-12(23)10-17(22)15-4-2-1-3-14(15)16/h1-8,16-17H,9-10H2.
What are the key properties of 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 381.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 59268912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).