N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C23H24ClN3O6S — CID 5179877

About N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 5179877) has the molecular formula C23H24ClN3O6S and a molecular weight of 505.98 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
• PubChem CID: 5179877
• Molecular Formula: C23H24ClN3O6S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O6S/c1-33-19-11-10-14(12-20(19)34(31,32)26-18-9-5-4-8-17(18)24)25-21(28)13-27-22(29)15-6-2-3-7-16(15)23(27)30/h4-5,8-12,15-16,26H,2-3,6-7,13H2,1H3,(H,25,28)
• InChIKey: QUYCOAFRYYQNME-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?

The IUPAC name of N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 5179877) is N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

What is the SMILES notation for N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?

The canonical SMILES for N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl.

What is the InChIKey of N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?

The InChIKey is QUYCOAFRYYQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S/c1-33-19-11-10-14(12-20(19)34(31,32)26-18-9-5-4-8-17(18)24)25-21(28)13-27-22(29)15-6-2-3-7-16(15)23(27)30/h4-5,8-12,15-16,26H,2-3,6-7,13H2,1H3,(H,25,28).

What are the key properties of N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?

N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 505.98 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 5179877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).