ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H23ClN2O8S — CID 23970725

About ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23970725) has the molecular formula C27H23ClN2O8S and a molecular weight of 571.01 g/mol. Its IUPAC name is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23970725
• Molecular Formula: C27H23ClN2O8S
• Molecular Weight: 571.01 g/mol
• Exact Mass: 570.09
• IUPAC Name: ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C27H23ClN2O8S/c1-2-36-27(33)18-4-8-20(9-5-18)30-25(31)14-22(26(30)32)29(39(34,35)21-10-6-19(28)7-11-21)15-17-3-12-23-24(13-17)38-16-37-23/h3-13,22H,2,14-16H2,1H3
• InChIKey: DYYWPIOIVHPNTC-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.01
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
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 ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23970725) is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is DYYWPIOIVHPNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O8S/c1-2-36-27(33)18-4-8-20(9-5-18)30-25(31)14-22(26(30)32)29(39(34,35)21-10-6-19(28)7-11-21)15-17-3-12-23-24(13-17)38-16-37-23/h3-13,22H,2,14-16H2,1H3.

What are the key properties of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 571.01 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23970725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).