4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H17ClN2O4S — CID 46369395

IUPAC4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-9-5-8-17(13-18)24-21(25)23(14-15-6-4-7-16(22)12-15)19-10-2-3-11-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyWRSWCHBSYSVURH-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.68
Rot. Bonds4

About 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46369395) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46369395
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-9-5-8-17(13-18)24-21(25)23(14-15-6-4-7-16(22)12-15)19-10-2-3-11-20(19)29(24,26)27/h2-13H,14H2,1H3
InChIKeyWRSWCHBSYSVURH-UHFFFAOYSA-N
XLogP4.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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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-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
4-[(4-ethenylphenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369333
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369401
4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16956426
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
2-(3-ethylphenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507548
2-(4-chlorophenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2138494
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46369395) is 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(N2C(=O)N(Cc3cccc(Cl)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is WRSWCHBSYSVURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-28-18-9-5-8-17(13-18)24-21(25)23(14-15-6-4-7-16(22)12-15)19-10-2-3-11-20(19)29(24,26)27/h2-13H,14H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 428.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46369395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).