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

C23H21N3O5S — CID 22588578

IUPAC2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21N3O5S/c1-16-7-3-4-8-19(16)24-22(27)15-25-20-9-5-6-10-21(20)32(29,30)26(23(25)28)17-11-13-18(31-2)14-12-17/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeySVKJBUSTXAJYBK-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.78
Rot. Bonds5

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

2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide (PubChem CID 22588578) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
PubChem CID22588578
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H21N3O5S/c1-16-7-3-4-8-19(16)24-22(27)15-25-20-9-5-6-10-21(20)32(29,30)26(23(25)28)17-11-13-18(31-2)14-12-17/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeySVKJBUSTXAJYBK-UHFFFAOYSA-N
XLogP3.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
2-[2-(5-chloro-2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 154831423
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 16832216
N-[2-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-2-phenyl-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22588592
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832214
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-methylphenyl)acetamide
CID 20882778
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide (CID 22588578) is 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide is COc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is SVKJBUSTXAJYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-16-7-3-4-8-19(16)24-22(27)15-25-20-9-5-6-10-21(20)32(29,30)26(23(25)28)17-11-13-18(31-2)14-12-17/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide?
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 451.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 22588578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).