13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid

C26H34N2O8S — CID 152564631

About 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid

13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid (PubChem CID 152564631) has the molecular formula C26H34N2O8S and a molecular weight of 534.63 g/mol. Its IUPAC name is 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid.

Molecular Properties

• Compound Name: 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid
• PubChem CID: 152564631
• Molecular Formula: C26H34N2O8S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.20
• IUPAC Name: 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCS(=O)(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C26H34N2O8S/c29-21-16-15-19(24(32)27-21)28-25(33)18-12-11-13-20(23(18)26(28)34)37(35,36)17-10-8-6-4-2-1-3-5-7-9-14-22(30)31/h11-13,19H,1-10,14-17H2,(H,30,31)(H,27,29,32)
• InChIKey: YQFKKPHFFUSZEC-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 154.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid?

The IUPAC name of 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid (CID 152564631) is 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid.

What is the SMILES notation for 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid?

The canonical SMILES for 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid is O=C(O)CCCCCCCCCCCCS(=O)(=O)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid?

The InChIKey is YQFKKPHFFUSZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8S/c29-21-16-15-19(24(32)27-21)28-25(33)18-12-11-13-20(23(18)26(28)34)37(35,36)17-10-8-6-4-2-1-3-5-7-9-14-22(30)31/h11-13,19H,1-10,14-17H2,(H,30,31)(H,27,29,32).

What are the key properties of 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid?

13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid has a molecular weight of 534.63 g/mol, XLogP of 3.24, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid is sourced from PubChem (CID 152564631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).