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

C22H26ClN3O8S — CID 4213364

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

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4213364) has the molecular formula C22H26ClN3O8S and a molecular weight of 527.98 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

• Compound Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
• PubChem CID: 4213364
• Molecular Formula: C22H26ClN3O8S
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.11
• IUPAC Name: [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
• SMILES: O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
• InChI: InChI=1S/C22H26ClN3O8S/c23-17-6-5-14(35(31,32)25-7-9-33-10-8-25)11-18(17)24-19(27)13-34-20(28)12-26-21(29)15-3-1-2-4-16(15)22(26)30/h5-6,11,15-16H,1-4,7-10,12-13H2,(H,24,27)
• InChIKey: QHJOJRARHSOROG-UHFFFAOYSA-N
• XLogP: 1.02
• 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	527.98
LogP ≤ 5	1.02
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-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4213364) is [2-(2-chloro-5-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-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?

The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.

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

The InChIKey is QHJOJRARHSOROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O8S/c23-17-6-5-14(35(31,32)25-7-9-33-10-8-25)11-18(17)24-19(27)13-34-20(28)12-26-21(29)15-3-1-2-4-16(15)22(26)30/h5-6,11,15-16H,1-4,7-10,12-13H2,(H,24,27).

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

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 527.98 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4213364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).