3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H14BrF3N2O3S — CID 68526662

IUPAC3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESO=C1CC2Cc3cccc(Br)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14BrF3N2O3S/c19-14-3-1-2-10-6-11-7-12(25)8-15(17(10)14)24(11)28(26,27)13-4-5-16(23-9-13)18(20,21)22/h1-5,9,11,15H,6-8H2
InChIKeyNZPFUPAZULFSIC-UHFFFAOYSA-N
MW475.29 g/mol
LogP3.88
Rot. Bonds2

About 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 68526662) has the molecular formula C18H14BrF3N2O3S and a molecular weight of 475.29 g/mol. Its IUPAC name is 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID68526662
Molecular FormulaC18H14BrF3N2O3S
Molecular Weight475.29 g/mol
Exact Mass473.99
IUPAC Name3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESO=C1CC2Cc3cccc(Br)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H14BrF3N2O3S/c19-14-3-1-2-10-6-11-7-12(25)8-15(17(10)14)24(11)28(26,27)13-4-5-16(23-9-13)18(20,21)22/h1-5,9,11,15H,6-8H2
InChIKeyNZPFUPAZULFSIC-UHFFFAOYSA-N
XLogP3.88
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 68526662) is 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is O=C1CC2Cc3cccc(Br)c3C(C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is NZPFUPAZULFSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O3S/c19-14-3-1-2-10-6-11-7-12(25)8-15(17(10)14)24(11)28(26,27)13-4-5-16(23-9-13)18(20,21)22/h1-5,9,11,15H,6-8H2.
What are the key properties of 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 475.29 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 68526662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).