[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C23H29N3O8S — CID 4833204

About [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4833204) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
• PubChem CID: 4833204
• Molecular Formula: C23H29N3O8S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.17
• IUPAC Name: [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
• SMILES: Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C23H29N3O8S/c1-15-6-7-16(12-19(15)35(31,32)25-8-10-33-11-9-25)24-20(27)14-34-21(28)13-26-22(29)17-4-2-3-5-18(17)23(26)30/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: KDNRDBKBSQUSQI-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	0.67
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 [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4833204) is [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

The InChIKey is KDNRDBKBSQUSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O8S/c1-15-6-7-16(12-19(15)35(31,32)25-8-10-33-11-9-25)24-20(27)14-34-21(28)13-26-22(29)17-4-2-3-5-18(17)23(26)30/h6-7,12,17-18H,2-5,8-11,13-14H2,1H3,(H,24,27).

What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 507.57 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4833204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).