N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H28N4O6S2 — CID 91291443

About N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91291443) has the molecular formula C26H28N4O6S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 91291443
• Molecular Formula: C26H28N4O6S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.15
• IUPAC Name: N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3C4CCC(CC4)C3N(Cc3ccccc3)C1=O)N2
• InChI: InChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21-23,28H,7-10,14H2,1H3,(H,27,29)
• InChIKey: ZPGMTYCNDGTBSV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91291443) is N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3C4CCC(CC4)C3N(Cc3ccccc3)C1=O)N2.

What is the InChIKey of N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is ZPGMTYCNDGTBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21-23,28H,7-10,14H2,1H3,(H,27,29).

What are the key properties of N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 556.67 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91291443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).