5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide

C28H27N3O8S — CID 4850522

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide (PubChem CID 4850522) has the molecular formula C28H27N3O8S and a molecular weight of 565.60 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide.

Molecular Properties

• Compound Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
• PubChem CID: 4850522
• Molecular Formula: C28H27N3O8S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.15
• IUPAC Name: 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
• SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC
• InChI: InChI=1S/C28H27N3O8S/c1-37-24-9-7-18(17-31-27(33)20-5-3-4-6-21(20)28(31)34)15-22(24)26(32)29-23-16-19(8-10-25(23)38-2)40(35,36)30-11-13-39-14-12-30/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,32)
• InChIKey: GHNWUMQBYWYAQU-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide?

The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide (CID 4850522) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide.

What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide?

The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC.

What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide?

The InChIKey is GHNWUMQBYWYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O8S/c1-37-24-9-7-18(17-31-27(33)20-5-3-4-6-21(20)28(31)34)15-22(24)26(32)29-23-16-19(8-10-25(23)38-2)40(35,36)30-11-13-39-14-12-30/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,32).

What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide?

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide has a molecular weight of 565.60 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 4850522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).