2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide

C25H28N4O7S2 — CID 11365016

About 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide

2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide (PubChem CID 11365016) has the molecular formula C25H28N4O7S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide
• PubChem CID: 11365016
• Molecular Formula: C25H28N4O7S2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide
• SMILES: CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)CC(N)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C25H28N4O7S2/c1-14(2)10-11-25(3)17-7-5-4-6-16(17)22(31)21(23(25)32)24-27-18-9-8-15(12-19(18)38(35,36)29-24)28-37(33,34)13-20(26)30/h4-9,12,14,21,28H,10-11,13H2,1-3H3,(H2,26,30)(H,27,29)
• InChIKey: SZZBCPPZZFFJTN-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 181.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide?

The IUPAC name of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide (CID 11365016) is 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide.

What is the SMILES notation for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide?

The canonical SMILES for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide is CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)CC(N)=O)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide?

The InChIKey is SZZBCPPZZFFJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S2/c1-14(2)10-11-25(3)17-7-5-4-6-16(17)22(31)21(23(25)32)24-27-18-9-8-15(12-19(18)38(35,36)29-24)28-37(33,34)13-20(26)30/h4-9,12,14,21,28H,10-11,13H2,1-3H3,(H2,26,30)(H,27,29).

What are the key properties of 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide?

2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide has a molecular weight of 560.65 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide is sourced from PubChem (CID 11365016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).