N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

C26H32N2O7S — CID 35339958

About N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (PubChem CID 35339958) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
• PubChem CID: 35339958
• Molecular Formula: C26H32N2O7S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.19
• IUPAC Name: N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C26H32N2O7S/c1-5-27(6-2)36(32,33)21-13-11-18(12-14-21)24(29)22-23(19-9-7-10-20(17-19)35-4)28(15-8-16-34-3)26(31)25(22)30/h7,9-14,17,23,29H,5-6,8,15-16H2,1-4H3/t23-/m1/s1
• InChIKey: VBCKEDUZVKPEFS-HSZRJFAPSA-N
• XLogP: 3.18
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.18
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 N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (CID 35339958) is N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1.

What is the InChIKey of N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The InChIKey is VBCKEDUZVKPEFS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-5-27(6-2)36(32,33)21-13-11-18(12-14-21)24(29)22-23(19-9-7-10-20(17-19)35-4)28(15-8-16-34-3)26(31)25(22)30/h7,9-14,17,23,29H,5-6,8,15-16H2,1-4H3/t23-/m1/s1.

What are the key properties of N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?

N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide has a molecular weight of 516.62 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 35339958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).