4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C23H25FN2O6S — CID 98382719

About 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 98382719) has the molecular formula C23H25FN2O6S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 98382719
• Molecular Formula: C23H25FN2O6S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.14
• IUPAC Name: 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C23H25FN2O6S/c1-25(2)33(30,31)18-11-7-16(8-12-18)21(27)19-20(15-5-9-17(24)10-6-15)26(13-4-14-32-3)23(29)22(19)28/h5-12,20,27H,4,13-14H2,1-3H3/b21-19+/t20-/m0/s1
• InChIKey: UEFANESRNUJQPH-NHFXJNLRSA-N
• XLogP: 2.53
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 98382719) is 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(F)cc1.

What is the InChIKey of 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is UEFANESRNUJQPH-NHFXJNLRSA-N. The full InChI is InChI=1S/C23H25FN2O6S/c1-25(2)33(30,31)18-11-7-16(8-12-18)21(27)19-20(15-5-9-17(24)10-6-15)26(13-4-14-32-3)23(29)22(19)28/h5-12,20,27H,4,13-14H2,1-3H3/b21-19+/t20-/m0/s1.

What are the key properties of 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?

4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 476.53 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 98382719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).