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

C24H23N3O5S — CID 16832216

IUPACN-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3cccc(C)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-17-6-5-7-19(14-17)27-24(29)26(21-8-3-4-9-22(21)33(27,30)31)16-23(28)25-15-18-10-12-20(32-2)13-11-18/h3-14H,15-16H2,1-2H3,(H,25,28)
InChIKeyHLTVKVZYKIBXHQ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.46
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (PubChem CID 16832216) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
PubChem CID16832216
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3cccc(C)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-17-6-5-7-19(14-17)27-24(29)26(21-8-3-4-9-22(21)33(27,30)31)16-23(28)25-15-18-10-12-20(32-2)13-11-18/h3-14H,15-16H2,1-2H3,(H,25,28)
InChIKeyHLTVKVZYKIBXHQ-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

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
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589386
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(2-methylphenyl)acetamide
CID 22588578
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
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
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352
2-[2-(5-chloro-2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 154831423

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide (CID 16832216) is N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is COc1ccc(CNC(=O)CN2C(=O)N(c3cccc(C)c3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
The InChIKey is HLTVKVZYKIBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-17-6-5-7-19(14-17)27-24(29)26(21-8-3-4-9-22(21)33(27,30)31)16-23(28)25-15-18-10-12-20(32-2)13-11-18/h3-14H,15-16H2,1-2H3,(H,25,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]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 N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide is sourced from PubChem (CID 16832216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).