3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide

C28H32N4O6S — CID 98405272

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide (PubChem CID 98405272) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide
• PubChem CID: 98405272
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide
• SMILES: COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1N1CCCC1
• InChI: InChI=1S/C28H32N4O6S/c1-38-24-11-5-4-10-22(24)30-39(36,37)25-18-19(12-13-23(25)31-15-6-7-16-31)29-26(33)14-17-32-27(34)20-8-2-3-9-21(20)28(32)35/h2-5,10-13,18,20-21,30H,6-9,14-17H2,1H3,(H,29,33)/t20-,21-/m1/s1
• InChIKey: DXFJWCWNKAIFDY-NHCUHLMSSA-N
• XLogP: 3.38
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide (CID 98405272) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide.

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

The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1N1CCCC1.

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

The InChIKey is DXFJWCWNKAIFDY-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-38-24-11-5-4-10-22(24)30-39(36,37)25-18-19(12-13-23(25)31-15-6-7-16-31)29-26(33)14-17-32-27(34)20-8-2-3-9-21(20)28(32)35/h2-5,10-13,18,20-21,30H,6-9,14-17H2,1H3,(H,29,33)/t20-,21-/m1/s1.

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide has a molecular weight of 552.65 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]propanamide is sourced from PubChem (CID 98405272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).