benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate

C26H21N3O9S — CID 54589417

About benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate

benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate (PubChem CID 54589417) has the molecular formula C26H21N3O9S and a molecular weight of 551.53 g/mol. Its IUPAC name is benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
• PubChem CID: 54589417
• Molecular Formula: C26H21N3O9S
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.10
• IUPAC Name: benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
• SMILES: O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C20H15N3O6.C6H6O3S/c24-16-8-7-15(23-17(25)13-5-1-2-6-14(13)18(23)26)19(27)22(16)11-29-20(28)12-4-3-9-21-10-12;7-10(8,9)6-4-2-1-3-5-6/h1-6,9-10,15H,7-8,11H2;1-5H,(H,7,8,9)
• InChIKey: BMTVDUWJEHRQBX-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 168.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?

The IUPAC name of benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate (CID 54589417) is benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate is O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?

The InChIKey is BMTVDUWJEHRQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6.C6H6O3S/c24-16-8-7-15(23-17(25)13-5-1-2-6-14(13)18(23)26)19(27)22(16)11-29-20(28)12-4-3-9-21-10-12;7-10(8,9)6-4-2-1-3-5-6/h1-6,9-10,15H,7-8,11H2;1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate?

benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate has a molecular weight of 551.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 54589417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).