[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H19Cl2N3O7S — CID 2568512

About [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2568512) has the molecular formula C25H19Cl2N3O7S and a molecular weight of 576.41 g/mol. Its IUPAC name is [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• PubChem CID: 2568512
• Molecular Formula: C25H19Cl2N3O7S
• Molecular Weight: 576.41 g/mol
• Exact Mass: 575.03
• IUPAC Name: [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
• SMILES: NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(Cl)c1
• InChI: InChI=1S/C25H19Cl2N3O7S/c26-18-11-15(38(28,35)36)12-19(27)22(18)29-21(31)13-37-25(34)20(10-14-6-2-1-3-7-14)30-23(32)16-8-4-5-9-17(16)24(30)33/h1-9,11-12,20H,10,13H2,(H,29,31)(H2,28,35,36)/t20-/m1/s1
• InChIKey: XEPLRIOWTPQDTH-HXUWFJFHSA-N
• XLogP: 3.03
• TPSA: 152.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The IUPAC name of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2568512) is [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

What is the SMILES notation for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The canonical SMILES for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(Cl)c1.

What is the InChIKey of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

The InChIKey is XEPLRIOWTPQDTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H19Cl2N3O7S/c26-18-11-15(38(28,35)36)12-19(27)22(18)29-21(31)13-37-25(34)20(10-14-6-2-1-3-7-14)30-23(32)16-8-4-5-9-17(16)24(30)33/h1-9,11-12,20H,10,13H2,(H,29,31)(H2,28,35,36)/t20-/m1/s1.

What are the key properties of [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?

[2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 576.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dichloro-4-sulfamoylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 2568512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).