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

C24H23N3O5S — CID 16832218

IUPAC2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1cccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H23N3O5S/c1-17-10-12-18(13-11-17)15-25-23(28)16-26-21-8-3-4-9-22(21)33(30,31)27(24(26)29)19-6-5-7-20(14-19)32-2/h3-14H,15-16H2,1-2H3,(H,25,28)
InChIKeyDRNIIZXEINPEOG-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.46
Rot. Bonds6

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

2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 16832218) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID16832218
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOc1cccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C24H23N3O5S/c1-17-10-12-18(13-11-17)15-25-23(28)16-26-21-8-3-4-9-22(21)33(30,31)27(24(26)29)19-6-5-7-20(14-19)32-2/h3-14H,15-16H2,1-2H3,(H,25,28)
InChIKeyDRNIIZXEINPEOG-UHFFFAOYSA-N
XLogP3.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.46
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-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
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
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590232
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369395
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590233
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-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 16832218) is 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is COc1cccc(N2C(=O)N(CC(=O)NCc3ccc(C)cc3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is DRNIIZXEINPEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-17-10-12-18(13-11-17)15-25-23(28)16-26-21-8-3-4-9-22(21)33(30,31)27(24(26)29)19-6-5-7-20(14-19)32-2/h3-14H,15-16H2,1-2H3,(H,25,28).
What are the key properties of 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 465.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 16832218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).