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

C22H19FN2O5S — CID 72721178

IUPAC2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H19FN2O5S/c1-29-19-12-11-16(13-20(19)30-2)25-22(26)24(14-15-7-3-4-8-17(15)23)18-9-5-6-10-21(18)31(25,27)28/h3-13H,14H2,1-2H3
InChIKeyUIRNWUDFJVVKID-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.18
Rot. Bonds5

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

2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721178) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721178
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC
InChIInChI=1S/C22H19FN2O5S/c1-29-19-12-11-16(13-20(19)30-2)25-22(26)24(14-15-7-3-4-8-17(15)23)18-9-5-6-10-21(18)31(25,27)28/h3-13H,14H2,1-2H3
InChIKeyUIRNWUDFJVVKID-UHFFFAOYSA-N
XLogP4.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721178) is 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UIRNWUDFJVVKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-29-19-12-11-16(13-20(19)30-2)25-22(26)24(14-15-7-3-4-8-17(15)23)18-9-5-6-10-21(18)31(25,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 442.47 g/mol, XLogP of 4.18, 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)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).