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

C22H17FN2O4S — CID 154831417

IUPAC2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(=O)c1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H17FN2O4S/c1-15(26)17-9-11-19(12-10-17)25-22(27)24(14-16-5-4-6-18(23)13-16)20-7-2-3-8-21(20)30(25,28)29/h2-13H,14H2,1H3
InChIKeyULDZUPHSASJQDF-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.36
Rot. Bonds4

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

2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154831417) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154831417
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(=O)c1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H17FN2O4S/c1-15(26)17-9-11-19(12-10-17)25-22(27)24(14-16-5-4-6-18(23)13-16)20-7-2-3-8-21(20)30(25,28)29/h2-13H,14H2,1H3
InChIKeyULDZUPHSASJQDF-UHFFFAOYSA-N
XLogP4.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154831417) is 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CC(=O)c1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ULDZUPHSASJQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c1-15(26)17-9-11-19(12-10-17)25-22(27)24(14-16-5-4-6-18(23)13-16)20-7-2-3-8-21(20)30(25,28)29/h2-13H,14H2,1H3.
What are the key properties of 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 424.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154831417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).