2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C23H20FN3O5S — CID 22589366

IUPAC2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3ccc(F)cc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20FN3O5S/c1-32-19-12-6-16(7-13-19)14-25-22(28)15-26-20-4-2-3-5-21(20)33(30,31)27(23(26)29)18-10-8-17(24)9-11-18/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyJEKCIWIGKDMVER-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.29
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 22589366) has the molecular formula C23H20FN3O5S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID22589366
Molecular FormulaC23H20FN3O5S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3ccc(F)cc3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H20FN3O5S/c1-32-19-12-6-16(7-13-19)14-25-22(28)15-26-20-4-2-3-5-21(20)33(30,31)27(23(26)29)18-10-8-17(24)9-11-18/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyJEKCIWIGKDMVER-UHFFFAOYSA-N
XLogP3.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 16832216
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832214
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474
N-[(2,3-dimethoxyphenyl)methyl]-2-[1,1,3-trioxo-2-(4-propan-2-ylphenyl)-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589407
2-[2-(4-ethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(3-methylbutyl)acetamide
CID 22588999
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
2-(4-ethylphenyl)-4-[2-(2-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 22589366) is 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)N(c3ccc(F)cc3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is JEKCIWIGKDMVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O5S/c1-32-19-12-6-16(7-13-19)14-25-22(28)15-26-20-4-2-3-5-21(20)33(30,31)27(23(26)29)18-10-8-17(24)9-11-18/h2-13H,14-15H2,1H3,(H,25,28).
What are the key properties of 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 469.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).