4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H20ClN3O4S2 — CID 59466244

About 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466244) has the molecular formula C23H20ClN3O4S2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 59466244
• Molecular Formula: C23H20ClN3O4S2
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.06
• IUPAC Name: 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1CC(C2CCCc3cc(Cl)ccc32)C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C23H20ClN3O4S2/c24-15-4-9-18-14(12-15)2-1-3-19(18)20-13-21(28)27(22(20)29)16-5-7-17(8-6-16)33(30,31)26-23-25-10-11-32-23/h4-12,19-20H,1-3,13H2,(H,25,26)
• InChIKey: PCAHPPGQTCBSBX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466244) is 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1CC(C2CCCc3cc(Cl)ccc32)C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is PCAHPPGQTCBSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S2/c24-15-4-9-18-14(12-15)2-1-3-19(18)20-13-21(28)27(22(20)29)16-5-7-17(8-6-16)33(30,31)26-23-25-10-11-32-23/h4-12,19-20H,1-3,13H2,(H,25,26).

What are the key properties of 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 502.02 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).