3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide

C25H27N3O6S — CID 42908994

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide (PubChem CID 42908994) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
• PubChem CID: 42908994
• Molecular Formula: C25H27N3O6S
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.16
• IUPAC Name: 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
• SMILES: COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
• InChI: InChI=1S/C25H27N3O6S/c1-16-11-12-17(35(32,33)27-20-9-5-6-10-22(20)34-2)15-21(16)26-23(29)13-14-28-24(30)18-7-3-4-8-19(18)25(28)31/h3-6,9-12,15,18-19,27H,7-8,13-14H2,1-2H3,(H,26,29)
• InChIKey: QTRKMMZTWXYTMG-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide?

The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide (CID 42908994) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide.

What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide?

The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide is COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.

What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide?

The InChIKey is QTRKMMZTWXYTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-16-11-12-17(35(32,33)27-20-9-5-6-10-22(20)34-2)15-21(16)26-23(29)13-14-28-24(30)18-7-3-4-8-19(18)25(28)31/h3-6,9-12,15,18-19,27H,7-8,13-14H2,1-2H3,(H,26,29).

What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide?

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide has a molecular weight of 497.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide is sourced from PubChem (CID 42908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).