(4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C27H32N2O7S — CID 98327255

About (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98327255) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 98327255
• Molecular Formula: C27H32N2O7S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.19
• IUPAC Name: (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C27H32N2O7S/c1-35-18-6-17-29-24(19-7-11-21(36-2)12-8-19)23(26(31)27(29)32)25(30)20-9-13-22(14-10-20)37(33,34)28-15-4-3-5-16-28/h7-14,24,30H,3-6,15-18H2,1-2H3/b25-23+/t24-/m0/s1
• InChIKey: SCRQSAKAOZZBOV-NXLSWJSLSA-N
• XLogP: 3.33
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.33
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': 'Aliphatic_long_chain', '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,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98327255) is (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is SCRQSAKAOZZBOV-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-35-18-6-17-29-24(19-7-11-21(36-2)12-8-19)23(26(31)27(29)32)25(30)20-9-13-22(14-10-20)37(33,34)28-15-4-3-5-16-28/h7-14,24,30H,3-6,15-18H2,1-2H3/b25-23+/t24-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 528.63 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98327255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).