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

C25H25N3O5S — CID 16832214

IUPAC2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H25N3O5S/c1-17-8-13-21(18(2)14-17)28-25(30)27(22-6-4-5-7-23(22)34(28,31)32)16-24(29)26-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,26,29)
InChIKeyXSCHPRMTDGTENE-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.76
Rot. Bonds6

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

2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 16832214) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID16832214
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C25H25N3O5S/c1-17-8-13-21(18(2)14-17)28-25(30)27(22-6-4-5-7-23(22)34(28,31)32)16-24(29)26-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,26,29)
InChIKeyXSCHPRMTDGTENE-UHFFFAOYSA-N
XLogP3.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.76
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-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
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-[2-(5-chloro-2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 154831423
N-[(2-chlorophenyl)methyl]-2-[2-(2-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589367
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2385342
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 20882777
2-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 16832214) is 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XSCHPRMTDGTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17-8-13-21(18(2)14-17)28-25(30)27(22-6-4-5-7-23(22)34(28,31)32)16-24(29)26-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,26,29).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 16832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).