N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide

C33H36N4O7S2 — CID 11853314

About N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide

N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide (PubChem CID 11853314) has the molecular formula C33H36N4O7S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide
• PubChem CID: 11853314
• Molecular Formula: C33H36N4O7S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.20
• IUPAC Name: N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide
• SMILES: CC(=O)N(Cc1ccccc1)C1(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C33H36N4O7S2/c1-21(38)37(20-22-11-7-6-8-12-22)33(18-17-32(2,3)4)25-14-10-9-13-24(25)29(39)28(30(33)40)31-34-26-16-15-23(35-45(5,41)42)19-27(26)46(43,44)36-31/h6-16,19,28,35H,17-18,20H2,1-5H3,(H,34,36)
• InChIKey: XXQQDEGJBMMXGA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 159.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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 N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide?

The IUPAC name of N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide (CID 11853314) is N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide.

What is the SMILES notation for N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide?

The canonical SMILES for N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide is CC(=O)N(Cc1ccccc1)C1(CCC(C)(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide?

The InChIKey is XXQQDEGJBMMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O7S2/c1-21(38)37(20-22-11-7-6-8-12-22)33(18-17-32(2,3)4)25-14-10-9-13-24(25)29(39)28(30(33)40)31-34-26-16-15-23(35-45(5,41)42)19-27(26)46(43,44)36-31/h6-16,19,28,35H,17-18,20H2,1-5H3,(H,34,36).

What are the key properties of N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide?

N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide has a molecular weight of 664.81 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide is sourced from PubChem (CID 11853314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).