5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H12F3N3O3S — CID 91632610

IUPAC5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1c(F)cccc1F)C2
InChIInChI=1S/C17H12F3N3O3S/c18-10-4-5-15-21-14-6-7-22(9-11(14)17(24)23(15)8-10)27(25,26)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2
InChIKeyDNNUVCZWDKHEOM-UHFFFAOYSA-N
MW395.36 g/mol
LogP1.86
Rot. Bonds2

About 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632610) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632610
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1c(F)cccc1F)C2
InChIInChI=1S/C17H12F3N3O3S/c18-10-4-5-15-21-14-6-7-22(9-11(14)17(24)23(15)8-10)27(25,26)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2
InChIKeyDNNUVCZWDKHEOM-UHFFFAOYSA-N
XLogP1.86
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632610) is 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1c(F)cccc1F)C2.
What is the InChIKey of 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is DNNUVCZWDKHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-10-4-5-15-21-14-6-7-22(9-11(14)17(24)23(15)8-10)27(25,26)16-12(19)2-1-3-13(16)20/h1-5,8H,6-7,9H2.
What are the key properties of 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 395.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).