4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

C20H12Cl2FN5O4S — CID 6405689

About 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (PubChem CID 6405689) has the molecular formula C20H12Cl2FN5O4S and a molecular weight of 508.32 g/mol. Its IUPAC name is 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• PubChem CID: 6405689
• Molecular Formula: C20H12Cl2FN5O4S
• Molecular Weight: 508.32 g/mol
• Exact Mass: 507.00
• IUPAC Name: 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• SMILES: O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)C(=O)N1c1ccccc1F
• InChI: InChI=1S/C20H12Cl2FN5O4S/c21-15-9-10-16(26-25-15)27-33(31,32)12-7-5-11(6-8-12)24-18-17(22)19(29)28(20(18)30)14-4-2-1-3-13(14)23/h1-10,24H,(H,26,27)
• InChIKey: NOZPEHSXFGCVKC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.32
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The IUPAC name of 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (CID 6405689) is 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The canonical SMILES for 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is O=C1C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)C(=O)N1c1ccccc1F.

What is the InChIKey of 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The InChIKey is NOZPEHSXFGCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN5O4S/c21-15-9-10-16(26-25-15)27-33(31,32)12-7-5-11(6-8-12)24-18-17(22)19(29)28(20(18)30)14-4-2-1-3-13(14)23/h1-10,24H,(H,26,27).

What are the key properties of 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide has a molecular weight of 508.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-1-(2-fluorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 6405689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).