[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C25H19Cl2N3O5S — CID 99130136

About [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 99130136) has the molecular formula C25H19Cl2N3O5S and a molecular weight of 544.42 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 99130136
• Molecular Formula: C25H19Cl2N3O5S
• Molecular Weight: 544.42 g/mol
• Exact Mass: 543.04
• IUPAC Name: [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1=O
• InChI: InChI=1S/C25H19Cl2N3O5S/c26-15-7-10-19(17(27)11-15)29-22(31)13-35-25(34)14-5-8-16(9-6-14)30-23(32)12-21(24(30)33)36-20-4-2-1-3-18(20)28/h1-11,21H,12-13,28H2,(H,29,31)/t21-/m0/s1
• InChIKey: BHGBQCCHSLBVPS-NRFANRHFSA-N
• XLogP: 4.80
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.42
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 99130136) is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1ccccc1S[C@H]1CC(=O)N(c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1=O.

What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is BHGBQCCHSLBVPS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5S/c26-15-7-10-19(17(27)11-15)29-22(31)13-35-25(34)14-5-8-16(9-6-14)30-23(32)12-21(24(30)33)36-20-4-2-1-3-18(20)28/h1-11,21H,12-13,28H2,(H,29,31)/t21-/m0/s1.

What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 544.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99130136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).