[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C26H24N4O7S — CID 23886806

About [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23886806) has the molecular formula C26H24N4O7S and a molecular weight of 536.57 g/mol. Its IUPAC name is [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• PubChem CID: 23886806
• Molecular Formula: C26H24N4O7S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.14
• IUPAC Name: [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
• InChI: InChI=1S/C26H24N4O7S/c1-17(31)28-20-5-11-23(12-6-20)38(35,36)29(16-19-4-3-13-27-15-19)24-14-25(33)30(26(24)34)21-7-9-22(10-8-21)37-18(2)32/h3-13,15,24H,14,16H2,1-2H3,(H,28,31)
• InChIKey: SIKDTYQPACGZLG-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 143.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The IUPAC name of [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23886806) is [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

What is the SMILES notation for [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The canonical SMILES for [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccnc2)C2CC(=O)N(c3ccc(OC(C)=O)cc3)C2=O)cc1.

What is the InChIKey of [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The InChIKey is SIKDTYQPACGZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7S/c1-17(31)28-20-5-11-23(12-6-20)38(35,36)29(16-19-4-3-13-27-15-19)24-14-25(33)30(26(24)34)21-7-9-22(10-8-21)37-18(2)32/h3-13,15,24H,14,16H2,1-2H3,(H,28,31).

What are the key properties of [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 536.57 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23886806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).