4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C30H37N3O8S — CID 5069790

About 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 5069790) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 5069790
• Molecular Formula: C30H37N3O8S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.23
• IUPAC Name: 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C30H37N3O8S/c1-5-17-41-24-12-9-22(20-25(24)39-4)27-26(28(34)21-7-10-23(11-8-21)42(37,38)31(2)3)29(35)30(36)33(27)14-6-13-32-15-18-40-19-16-32/h5,7-12,20,27,34H,1,6,13-19H2,2-4H3
• InChIKey: VUNIPTFOVICZBM-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 125.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 5069790) is 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is C=CCOc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

What is the InChIKey of 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is VUNIPTFOVICZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-5-17-41-24-12-9-22(20-25(24)39-4)27-26(28(34)21-7-10-23(11-8-21)42(37,38)31(2)3)29(35)30(36)33(27)14-6-13-32-15-18-40-19-16-32/h5,7-12,20,27,34H,1,6,13-19H2,2-4H3.

What are the key properties of 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?

4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 599.71 g/mol, XLogP of 2.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5069790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).