4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

C23H19Cl2N5O4S — CID 6405701

About 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide

4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (PubChem CID 6405701) has the molecular formula C23H19Cl2N5O4S and a molecular weight of 532.41 g/mol. Its IUPAC name is 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• PubChem CID: 6405701
• Molecular Formula: C23H19Cl2N5O4S
• Molecular Weight: 532.41 g/mol
• Exact Mass: 531.05
• IUPAC Name: 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
• SMILES: CC(C)c1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1
• InChI: InChI=1S/C23H19Cl2N5O4S/c1-13(2)14-3-7-16(8-4-14)30-22(31)20(25)21(23(30)32)26-15-5-9-17(10-6-15)35(33,34)29-19-12-11-18(24)27-28-19/h3-13,26H,1-2H3,(H,28,29)
• InChIKey: SQOKKBCSTSLTRB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.41
LogP ≤ 5	4.49
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-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide?

The IUPAC name of 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide (CID 6405701) is 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is CC(C)c1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1.

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

The InChIKey is SQOKKBCSTSLTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4S/c1-13(2)14-3-7-16(8-4-14)30-22(31)20(25)21(23(30)32)26-15-5-9-17(10-6-15)35(33,34)29-19-12-11-18(24)27-28-19/h3-13,26H,1-2H3,(H,28,29).

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

4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide has a molecular weight of 532.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrol-3-yl]amino]-N-(6-chloropyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 6405701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).