(1S)-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 70836140

IUPAC(1S)-3-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)c3[C@H](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/t11?,15-/m0/s1
InChIKeyNZPFUPAZULFSIC-MHTVFEQDSA-N
MW475.29 g/mol
LogP3.88
Rot. Bonds2

About (1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S)-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 70836140) has the molecular formula C18H14BrF3N2O3S and a molecular weight of 475.29 g/mol. Its IUPAC name is (1S)-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 Name(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID70836140
Molecular FormulaC18H14BrF3N2O3S
Molecular Weight475.29 g/mol
Exact Mass473.99
IUPAC Name(1S)-3-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)c3[C@H](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/t11?,15-/m0/s1
InChIKeyNZPFUPAZULFSIC-MHTVFEQDSA-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

Analyze (1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-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 (1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 70836140) is (1S)-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 (1S)-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 (1S)-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)c3[C@H](C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (1S)-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-MHTVFEQDSA-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/t11?,15-/m0/s1.
What are the key properties of (1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S)-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 (1S)-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 70836140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).