12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol

C17H13BrF3N3O3S — CID 137037346

IUPAC12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1Br)N1CCn2c(O)c3cccnc3c2C1
InChIInChI=1S/C17H13BrF3N3O3S/c18-12-8-10(17(19,20)21)3-4-14(12)28(26,27)23-6-7-24-13(9-23)15-11(16(24)25)2-1-5-22-15/h1-5,8,25H,6-7,9H2
InChIKeyFXVYINFEFNAURG-UHFFFAOYSA-N
MW476.27 g/mol
LogP3.73
Rot. Bonds2

About 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol

12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol (PubChem CID 137037346) has the molecular formula C17H13BrF3N3O3S and a molecular weight of 476.27 g/mol. Its IUPAC name is 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol.

Molecular Properties

Compound Name12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
PubChem CID137037346
Molecular FormulaC17H13BrF3N3O3S
Molecular Weight476.27 g/mol
Exact Mass474.98
IUPAC Name12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1Br)N1CCn2c(O)c3cccnc3c2C1
InChIInChI=1S/C17H13BrF3N3O3S/c18-12-8-10(17(19,20)21)3-4-14(12)28(26,27)23-6-7-24-13(9-23)15-11(16(24)25)2-1-5-22-15/h1-5,8,25H,6-7,9H2
InChIKeyFXVYINFEFNAURG-UHFFFAOYSA-N
XLogP3.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The IUPAC name of 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol (CID 137037346) is 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol.
What is the SMILES notation for 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The canonical SMILES for 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol is O=S(=O)(c1ccc(C(F)(F)F)cc1Br)N1CCn2c(O)c3cccnc3c2C1.
What is the InChIKey of 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
The InChIKey is FXVYINFEFNAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O3S/c18-12-8-10(17(19,20)21)3-4-14(12)28(26,27)23-6-7-24-13(9-23)15-11(16(24)25)2-1-5-22-15/h1-5,8,25H,6-7,9H2.
What are the key properties of 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol?
12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol has a molecular weight of 476.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-1,3,5,7-tetraen-8-ol is sourced from PubChem (CID 137037346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).