N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide

C28H36N2O6S — CID 45148593

About N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide

N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide (PubChem CID 45148593) has the molecular formula C28H36N2O6S and a molecular weight of 528.67 g/mol. Its IUPAC name is N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide
• PubChem CID: 45148593
• Molecular Formula: C28H36N2O6S
• Molecular Weight: 528.67 g/mol
• Exact Mass: 528.23
• IUPAC Name: N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C28H36N2O6S/c1-6-29(7-2)37(34,35)23-15-13-22(14-16-23)26(31)24-25(21-11-9-20(10-12-21)19(3)4)30(17-8-18-36-5)28(33)27(24)32/h9-16,19,25,31H,6-8,17-18H2,1-5H3/b26-24-
• InChIKey: JPDDZSAGYFWVLH-LCUIJRPUSA-N
• XLogP: 4.30
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.67
LogP ≤ 5	4.30
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 N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide (CID 45148593) is N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The InChIKey is JPDDZSAGYFWVLH-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H36N2O6S/c1-6-29(7-2)37(34,35)23-15-13-22(14-16-23)26(31)24-25(21-11-9-20(10-12-21)19(3)4)30(17-8-18-36-5)28(33)27(24)32/h9-16,19,25,31H,6-8,17-18H2,1-5H3/b26-24-.

What are the key properties of N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide?

N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide has a molecular weight of 528.67 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 45148593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).