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

C22H18F2N2O3S — CID 46507331

IUPAC4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H18F2N2O3S/c1-2-15-6-5-7-19(12-15)26-22(27)25(14-16-10-17(23)13-18(24)11-16)20-8-3-4-9-21(20)30(26,28)29/h3-13H,2,14H2,1H3
InChIKeyHAYYHCYNZJJLFS-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.86
Rot. Bonds4

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

4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507331) has the molecular formula C22H18F2N2O3S and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507331
Molecular FormulaC22H18F2N2O3S
Molecular Weight428.46 g/mol
Exact Mass428.10
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C22H18F2N2O3S/c1-2-15-6-5-7-19(12-15)26-22(27)25(14-16-10-17(23)13-18(24)11-16)20-8-3-4-9-21(20)30(26,28)29/h3-13H,2,14H2,1H3
InChIKeyHAYYHCYNZJJLFS-UHFFFAOYSA-N
XLogP4.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46507331) is 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is HAYYHCYNZJJLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3S/c1-2-15-6-5-7-19(12-15)26-22(27)25(14-16-10-17(23)13-18(24)11-16)20-8-3-4-9-21(20)30(26,28)29/h3-13H,2,14H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 428.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).