2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

C29H32BrN3O5S — CID 20778535

About 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 20778535) has the molecular formula C29H32BrN3O5S and a molecular weight of 614.56 g/mol. Its IUPAC name is 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 20778535
• Molecular Formula: C29H32BrN3O5S
• Molecular Weight: 614.56 g/mol
• Exact Mass: 613.12
• IUPAC Name: 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCc1ccc(OCCCN2C(C(Br)C(=O)Nc3ccccc3OC)=Nc3ccccc3S2(=O)=O)c(CC)c1
• InChI: InChI=1S/C29H32BrN3O5S/c1-4-20-15-16-24(21(5-2)19-20)38-18-10-17-33-28(31-23-12-7-9-14-26(23)39(33,35)36)27(30)29(34)32-22-11-6-8-13-25(22)37-3/h6-9,11-16,19,27H,4-5,10,17-18H2,1-3H3,(H,32,34)
• InChIKey: ZFDWSYUQBFBUHZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 20778535) is 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is CCc1ccc(OCCCN2C(C(Br)C(=O)Nc3ccccc3OC)=Nc3ccccc3S2(=O)=O)c(CC)c1.

What is the InChIKey of 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is ZFDWSYUQBFBUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O5S/c1-4-20-15-16-24(21(5-2)19-20)38-18-10-17-33-28(31-23-12-7-9-14-26(23)39(33,35)36)27(30)29(34)32-22-11-6-8-13-25(22)37-3/h6-9,11-16,19,27H,4-5,10,17-18H2,1-3H3,(H,32,34).

What are the key properties of 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 614.56 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-2-[2-[3-(2,4-diethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 20778535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).