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

C31H32N4O7S2 — CID 11855096

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

N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide (PubChem CID 11855096) has the molecular formula C31H32N4O7S2 and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide
• PubChem CID: 11855096
• Molecular Formula: C31H32N4O7S2
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.17
• IUPAC Name: N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide
• SMILES: CC(C)(C)CCC1(NC(=O)c2ccccc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C31H32N4O7S2/c1-30(2,3)16-17-31(33-29(38)19-10-6-5-7-11-19)22-13-9-8-12-21(22)26(36)25(27(31)37)28-32-23-15-14-20(34-43(4,39)40)18-24(23)44(41,42)35-28/h5-15,18,25,34H,16-17H2,1-4H3,(H,32,35)(H,33,38)
• InChIKey: PQCDLJLSEQKNAL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 167.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.10
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 N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide?

The IUPAC name of N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide (CID 11855096) is N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide.

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

The canonical SMILES for N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide is CC(C)(C)CCC1(NC(=O)c2ccccc2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

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

The InChIKey is PQCDLJLSEQKNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O7S2/c1-30(2,3)16-17-31(33-29(38)19-10-6-5-7-11-19)22-13-9-8-12-21(22)26(36)25(27(31)37)28-32-23-15-14-20(34-43(4,39)40)18-24(23)44(41,42)35-28/h5-15,18,25,34H,16-17H2,1-4H3,(H,32,35)(H,33,38).

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

N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide has a molecular weight of 636.75 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide is sourced from PubChem (CID 11855096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).