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

C25H30N2O7S — CID 41029982

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

N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (PubChem CID 41029982) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
• PubChem CID: 41029982
• Molecular Formula: C25H30N2O7S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.18
• IUPAC Name: N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-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]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C25H30N2O7S/c1-4-26(5-2)35(32,33)20-13-9-18(10-14-20)23(29)21-22(17-7-11-19(28)12-8-17)27(15-6-16-34-3)25(31)24(21)30/h7-14,22,28-29H,4-6,15-16H2,1-3H3/t22-/m0/s1
• InChIKey: GHXVADICSBHRLC-QFIPXVFZSA-N
• XLogP: 2.88
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
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-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (CID 41029982) is N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

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

The canonical SMILES for N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-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]2c2ccc(O)cc2)cc1.

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

The InChIKey is GHXVADICSBHRLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-4-26(5-2)35(32,33)20-13-9-18(10-14-20)23(29)21-22(17-7-11-19(28)12-8-17)27(15-6-16-34-3)25(31)24(21)30/h7-14,22,28-29H,4-6,15-16H2,1-3H3/t22-/m0/s1.

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

N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 41029982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).