2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one

C21H13F5N2O3S — CID 22589235

IUPAC2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C21H13F5N2O3S/c22-15-8-9-16(23)18(11-15)28-20(29)27(17-6-1-2-7-19(17)32(28,30)31)12-13-4-3-5-14(10-13)21(24,25)26/h1-11H,12H2
InChIKeyWAEGTDQMRSENRJ-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.32
Rot. Bonds3

About 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one

2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22589235) has the molecular formula C21H13F5N2O3S and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22589235
Molecular FormulaC21H13F5N2O3S
Molecular Weight468.40 g/mol
Exact Mass468.06
IUPAC Name2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C21H13F5N2O3S/c22-15-8-9-16(23)18(11-15)28-20(29)27(17-6-1-2-7-19(17)32(28,30)31)12-13-4-3-5-14(10-13)21(24,25)26/h1-11H,12H2
InChIKeyWAEGTDQMRSENRJ-UHFFFAOYSA-N
XLogP5.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 22589235) is 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is WAEGTDQMRSENRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O3S/c22-15-8-9-16(23)18(11-15)28-20(29)27(17-6-1-2-7-19(17)32(28,30)31)12-13-4-3-5-14(10-13)21(24,25)26/h1-11H,12H2.
What are the key properties of 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 468.40 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22589235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).