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

C23H22N2O4S — CID 90021655

IUPAC4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(C)cccc3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-16-7-6-8-17(2)20(16)15-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)18-11-13-19(29-3)14-12-18/h4-14H,15H2,1-3H3
InChIKeyJUXYYGPPUUHBAE-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.65
Rot. Bonds4

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

4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 90021655) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID90021655
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc(N2C(=O)N(Cc3c(C)cccc3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H22N2O4S/c1-16-7-6-8-17(2)20(16)15-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)18-11-13-19(29-3)14-12-18/h4-14H,15H2,1-3H3
InChIKeyJUXYYGPPUUHBAE-UHFFFAOYSA-N
XLogP4.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 90021655) is 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccc(N2C(=O)N(Cc3c(C)cccc3C)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JUXYYGPPUUHBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-7-6-8-17(2)20(16)15-24-21-9-4-5-10-22(21)30(27,28)25(23(24)26)18-11-13-19(29-3)14-12-18/h4-14H,15H2,1-3H3.
What are the key properties of 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 422.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90021655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).