4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide

C26H25N3O6S — CID 108673603

About 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108673603) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 108673603
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccnc2)ccc1OC(C)C
• InChI: InChI=1S/C26H25N3O6S/c1-15(2)35-21-11-6-17(13-16(21)3)24(30)22-23(18-5-4-12-28-14-18)29(26(32)25(22)31)19-7-9-20(10-8-19)36(27,33)34/h4-15,23,30H,1-3H3,(H2,27,33,34)/b24-22+
• InChIKey: QCENHGCGSVGPBM-ZNTNEXAZSA-N
• XLogP: 3.45
• TPSA: 139.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide (CID 108673603) is 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2cccnc2)ccc1OC(C)C.

What is the InChIKey of 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is QCENHGCGSVGPBM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-15(2)35-21-11-6-17(13-16(21)3)24(30)22-23(18-5-4-12-28-14-18)29(26(32)25(22)31)19-7-9-20(10-8-19)36(27,33)34/h4-15,23,30H,1-3H3,(H2,27,33,34)/b24-22+.

What are the key properties of 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide?

4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108673603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).