4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C₂₄H₂₃FN₄O₃S₂ — CID 74340298

About 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 74340298) has the molecular formula C₂₄H₂₃FN₄O₃S₂ and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 74340298
• Molecular Formula: C₂₄H₂₃FN₄O₃S₂
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.12
• IUPAC Name: 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CC(C(=O)N1CCCC1c1ccc(S(=O)(=O)Nc2nccs2)cc1)n1ccc2c(F)cccc21
• InChI: InChI=1S/C24H23FN4O3S2/c1-16(28-14-11-19-20(25)4-2-5-22(19)28)23(30)29-13-3-6-21(29)17-7-9-18(10-8-17)34(31,32)27-24-26-12-15-33-24/h2,4-5,7-12,14-16,21H,3,6,13H2,1H3,(H,26,27)
• InChIKey: NGLBTMCDKQGDJR-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 74340298) is 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C(=O)N1CCCC1c1ccc(S(=O)(=O)Nc2nccs2)cc1)n1ccc2c(F)cccc21.

What is the InChIKey of 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is NGLBTMCDKQGDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3S2/c1-16(28-14-11-19-20(25)4-2-5-22(19)28)23(30)29-13-3-6-21(29)17-7-9-18(10-8-17)34(31,32)27-24-26-12-15-33-24/h2,4-5,7-12,14-16,21H,3,6,13H2,1H3,(H,26,27).

What are the key properties of 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 74340298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 74340298 — identifiers, structure, computed properties (public domain)

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