4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H16Cl2N2O4S — CID 68662469

About 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 68662469) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

• Compound Name: 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
• PubChem CID: 68662469
• Molecular Formula: C21H16Cl2N2O4S
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.02
• IUPAC Name: 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
• SMILES: COc1ccccc1N1C(=O)N(Cc2ccccc2)c2cc(Cl)cc(Cl)c2S1(=O)=O
• InChI: InChI=1S/C21H16Cl2N2O4S/c1-29-19-10-6-5-9-17(19)25-21(26)24(13-14-7-3-2-4-8-14)18-12-15(22)11-16(23)20(18)30(25,27)28/h2-12H,13H2,1H3
• InChIKey: LVQNIWIYEKUBHE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?

The IUPAC name of 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 68662469) is 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

What is the SMILES notation for 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?

The canonical SMILES for 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1ccccc1N1C(=O)N(Cc2ccccc2)c2cc(Cl)cc(Cl)c2S1(=O)=O.

What is the InChIKey of 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?

The InChIKey is LVQNIWIYEKUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-29-19-10-6-5-9-17(19)25-21(26)24(13-14-7-3-2-4-8-14)18-12-15(22)11-16(23)20(18)30(25,27)28/h2-12H,13H2,1H3.

What are the key properties of 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?

4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 463.34 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 68662469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).