4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H18N2O4S — CID 7246399

IUPAC4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H18N2O4S/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3
InChIKeyMMTUKTQGMGVQNX-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.03
Rot. Bonds4

About 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7246399) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7246399
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H18N2O4S/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3
InChIKeyMMTUKTQGMGVQNX-UHFFFAOYSA-N
XLogP4.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18590232
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369395
4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369333
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369401
2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507548
4-[(2-chlorophenyl)methyl]-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589286
2-[2-(3-methoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 16832218
4-[(2,6-dimethylphenyl)methyl]-2-(4-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90021655
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352
2-(3-ethylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589285
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588609

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 7246399) is 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MMTUKTQGMGVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-18-11-7-10-17(14-18)23-21(24)22(15-16-8-3-2-4-9-16)19-12-5-6-13-20(19)28(23,25)26/h2-14H,15H2,1H3.
What are the key properties of 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 394.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7246399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).