N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide

C26H30N4O6S — CID 169012592

About N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide

N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide (PubChem CID 169012592) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide
• PubChem CID: 169012592
• Molecular Formula: C26H30N4O6S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide
• SMILES: CS(=O)(=O)NC1CCN(Cc2ccccc2)CC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C26H30N4O6S/c1-37(34,35)28-21-11-12-29(14-17-5-3-2-4-6-17)16-23(21)36-19-7-8-20-18(13-19)15-30(26(20)33)22-9-10-24(31)27-25(22)32/h2-8,13,21-23,28H,9-12,14-16H2,1H3,(H,27,31,32)
• InChIKey: HSPPWIUBBIRTAY-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide?

The IUPAC name of N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide (CID 169012592) is N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide?

The canonical SMILES for N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2ccccc2)CC1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide?

The InChIKey is HSPPWIUBBIRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-37(34,35)28-21-11-12-29(14-17-5-3-2-4-6-17)16-23(21)36-19-7-8-20-18(13-19)15-30(26(20)33)22-9-10-24(31)27-25(22)32/h2-8,13,21-23,28H,9-12,14-16H2,1H3,(H,27,31,32).

What are the key properties of N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide?

N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide has a molecular weight of 526.62 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 169012592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).