2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

C22H17F3N2O5S — CID 72721795

IUPAC2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H17F3N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(24)9-13(23)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3
InChIKeyIMYZYCPBPQRRCC-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.46
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one

2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721795) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721795
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H17F3N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(24)9-13(23)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3
InChIKeyIMYZYCPBPQRRCC-UHFFFAOYSA-N
XLogP4.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)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-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one (CID 72721795) is 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is IMYZYCPBPQRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-31-19-8-7-14(11-20(19)32-2)27-22(28)26(12-15-16(24)9-13(23)10-17(15)25)18-5-3-4-6-21(18)33(27,29)30/h3-11H,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 478.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,1-dioxo-4-[(2,4,6-trifluorophenyl)methyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).