N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C52H54F2N4O13S — CID 157296343

About N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 157296343) has the molecular formula C52H54F2N4O13S and a molecular weight of 1013.08 g/mol. Its IUPAC name is N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 157296343
• Molecular Formula: C52H54F2N4O13S
• Molecular Weight: 1013.08 g/mol
• Exact Mass: 1012.34
• IUPAC Name: N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCCOCCOCCOCCCCC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc32)c1F
• InChI: InChI=1S/C52H54F2N4O13S/c1-2-28-72(66,67)57-41-19-17-39(53)47(48(41)54)49(62)36-16-18-40-38(36)29-34(30-55-40)32-12-14-33(15-13-32)43(60)10-4-6-23-69-25-27-70-26-24-68-22-5-3-8-35(59)31-71-44-11-7-9-37-46(44)52(65)58(51(37)64)42-20-21-45(61)56-50(42)63/h7,9,11-17,19,29-30,42,57H,2-6,8,10,18,20-28,31H2,1H3,(H,56,61,63)
• InChIKey: BBJVFMUVTITQFD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 230.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.08
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 157296343) is N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C(=O)CCCCOCCOCCOCCCCC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc32)c1F.

What is the InChIKey of N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is BBJVFMUVTITQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F2N4O13S/c1-2-28-72(66,67)57-41-19-17-39(53)47(48(41)54)49(62)36-16-18-40-38(36)29-34(30-55-40)32-12-14-33(15-13-32)43(60)10-4-6-23-69-25-27-70-26-24-68-22-5-3-8-35(59)31-71-44-11-7-9-37-46(44)52(65)58(51(37)64)42-20-21-45(61)56-50(42)63/h7,9,11-17,19,29-30,42,57H,2-6,8,10,18,20-28,31H2,1H3,(H,56,61,63).

What are the key properties of N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 1013.08 g/mol, XLogP of 6.62, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[5-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]pentanoyl]phenyl]-7H-cyclopenta[b]pyridine-5-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 157296343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).