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

C23H20F2N2O6S — CID 72721987

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C23H20F2N2O6S/c1-31-15-11-17(24)16(18(25)12-15)13-26-19-6-4-5-7-22(19)34(29,30)27(23(26)28)14-8-9-20(32-2)21(10-14)33-3/h4-12H,13H2,1-3H3
InChIKeyAESOLJVLORXMKZ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.33
Rot. Bonds6

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

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721987) has the molecular formula C23H20F2N2O6S and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721987
Molecular FormulaC23H20F2N2O6S
Molecular Weight490.48 g/mol
Exact Mass490.10
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C23H20F2N2O6S/c1-31-15-11-17(24)16(18(25)12-15)13-26-19-6-4-5-7-22(19)34(29,30)27(23(26)28)14-8-9-20(32-2)21(10-14)33-3/h4-12H,13H2,1-3H3
InChIKeyAESOLJVLORXMKZ-UHFFFAOYSA-N
XLogP4.33
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 72721987) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is AESOLJVLORXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O6S/c1-31-15-11-17(24)16(18(25)12-15)13-26-19-6-4-5-7-22(19)34(29,30)27(23(26)28)14-8-9-20(32-2)21(10-14)33-3/h4-12H,13H2,1-3H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 490.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).