N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C22H17ClFN5O6S2 — CID 24858395

About N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 24858395) has the molecular formula C22H17ClFN5O6S2 and a molecular weight of 565.99 g/mol. Its IUPAC name is N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 24858395
• Molecular Formula: C22H17ClFN5O6S2
• Molecular Weight: 565.99 g/mol
• Exact Mass: 565.03
• IUPAC Name: N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N/C(=c1\c(=O)c3cccn3n(Cc3ccc(F)c(Cl)c3)c1=O)N2
• InChI: InChI=1S/C22H17ClFN5O6S2/c1-36(32,33)26-13-5-7-16-18(10-13)37(34,35)27-21(25-16)19-20(30)17-3-2-8-28(17)29(22(19)31)11-12-4-6-15(24)14(23)9-12/h2-10,25-27H,11H2,1H3/b21-19+
• InChIKey: XCGBSEWCYHCDNB-XUTLUUPISA-N
• XLogP: 0.86
• TPSA: 147.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.99
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 24858395) is N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N/C(=c1\c(=O)c3cccn3n(Cc3ccc(F)c(Cl)c3)c1=O)N2.

What is the InChIKey of N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is XCGBSEWCYHCDNB-XUTLUUPISA-N. The full InChI is InChI=1S/C22H17ClFN5O6S2/c1-36(32,33)26-13-5-7-16-18(10-13)37(34,35)27-21(25-16)19-20(30)17-3-2-8-28(17)29(22(19)31)11-12-4-6-15(24)14(23)9-12/h2-10,25-27H,11H2,1H3/b21-19+.

What are the key properties of N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 565.99 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3E)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 24858395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).