(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H25ClN2O7S — CID 98381126

About (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 98381126) has the molecular formula C24H25ClN2O7S and a molecular weight of 520.99 g/mol. Its IUPAC name is (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 98381126
• Molecular Formula: C24H25ClN2O7S
• Molecular Weight: 520.99 g/mol
• Exact Mass: 520.11
• IUPAC Name: (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C24H25ClN2O7S/c1-33-12-11-27-21(17-3-2-4-18(25)15-17)20(23(29)24(27)30)22(28)16-5-7-19(8-6-16)35(31,32)26-9-13-34-14-10-26/h2-8,15,21,28H,9-14H2,1H3/b22-20+/t21-/m1/s1
• InChIKey: MVGLPGQDOPMHGH-JBCNATCCSA-N
• XLogP: 2.43
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.99
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
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 (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 98381126) is (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Cl)c1.

What is the InChIKey of (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is MVGLPGQDOPMHGH-JBCNATCCSA-N. The full InChI is InChI=1S/C24H25ClN2O7S/c1-33-12-11-27-21(17-3-2-4-18(25)15-17)20(23(29)24(27)30)22(28)16-5-7-19(8-6-16)35(31,32)26-9-13-34-14-10-26/h2-8,15,21,28H,9-14H2,1H3/b22-20+/t21-/m1/s1.

What are the key properties of (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 520.99 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).