N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H26ClFN4O6S2 — CID 90791759

About N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 90791759) has the molecular formula C26H26ClFN4O6S2 and a molecular weight of 609.10 g/mol. Its IUPAC name is N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 90791759
• Molecular Formula: C26H26ClFN4O6S2
• Molecular Weight: 609.10 g/mol
• Exact Mass: 608.10
• IUPAC Name: N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC12C3CCC(C3)C1C(=O)C(C1=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)C(=O)N2Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C26H26ClFN4O6S2/c1-26-15-5-3-13(9-15)22(26)23(33)21(25(34)32(26)12-14-4-6-16(28)10-18(14)27)24-29-19-8-7-17(30-39(2,35)36)11-20(19)40(37,38)31-24/h4,6-8,10-11,13,15,21-22,30H,3,5,9,12H2,1-2H3,(H,29,31)
• InChIKey: UPPAFOYLYMWCTG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.10
LogP ≤ 5	3.40
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-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 90791759) is N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC12C3CCC(C3)C1C(=O)C(C1=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)C(=O)N2Cc1ccc(F)cc1Cl.

What is the InChIKey of N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is UPPAFOYLYMWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O6S2/c1-26-15-5-3-13(9-15)22(26)23(33)21(25(34)32(26)12-14-4-6-16(28)10-18(14)27)24-29-19-8-7-17(30-39(2,35)36)11-20(19)40(37,38)31-24/h4,6-8,10-11,13,15,21-22,30H,3,5,9,12H2,1-2H3,(H,29,31).

What are the key properties of N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 609.10 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 90791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).