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

C25H25N3O7S — CID 22589386

IUPAC2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H25N3O7S/c1-33-19-8-6-7-17(13-19)15-26-24(29)16-27-20-9-4-5-10-23(20)36(31,32)28(25(27)30)18-11-12-21(34-2)22(14-18)35-3/h4-14H,15-16H2,1-3H3,(H,26,29)
InChIKeyQFIOVVSZKOXMBN-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.16
Rot. Bonds8

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

2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 22589386) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID22589386
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H25N3O7S/c1-33-19-8-6-7-17(13-19)15-26-24(29)16-27-20-9-4-5-10-23(20)36(31,32)28(25(27)30)18-11-12-21(34-2)22(14-18)35-3/h4-14H,15-16H2,1-3H3,(H,26,29)
InChIKeyQFIOVVSZKOXMBN-UHFFFAOYSA-N
XLogP3.16
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 16832216
2-[2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22589366
2-(3,4-dimethoxyphenyl)-4-(2-methylprop-2-enyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154854273
N-benzyl-2-[2-(4-methylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22589408
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-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721987
N-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]acetamide
CID 22588579
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
2-[2-(2,4-dimethylphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832214
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355
2-(3,4-dimethoxyphenyl)-4-(2-methoxyethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831020

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 22589386) is 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is QFIOVVSZKOXMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-33-19-8-6-7-17(13-19)15-26-24(29)16-27-20-9-4-5-10-23(20)36(31,32)28(25(27)30)18-11-12-21(34-2)22(14-18)35-3/h4-14H,15-16H2,1-3H3,(H,26,29).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 511.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 22589386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).