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

C25H19BrN2O5S — CID 99129376

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 99129376) has the molecular formula C25H19BrN2O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 99129376
• Molecular Formula: C25H19BrN2O5S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.02
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Nc1cccc(S[C@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C2=O)c1
• InChI: InChI=1S/C25H19BrN2O5S/c26-17-8-4-15(5-9-17)21(29)14-33-25(32)16-6-10-19(11-7-16)28-23(30)13-22(24(28)31)34-20-3-1-2-18(27)12-20/h1-12,22H,13-14,27H2/t22-/m0/s1
• InChIKey: ADANULZKLVEZJO-QFIPXVFZSA-N
• XLogP: 4.50
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
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-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 99129376) is [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1cccc(S[C@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C2=O)c1.

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

The InChIKey is ADANULZKLVEZJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19BrN2O5S/c26-17-8-4-15(5-9-17)21(29)14-33-25(32)16-6-10-19(11-7-16)28-23(30)13-22(24(28)31)34-20-3-1-2-18(27)12-20/h1-12,22H,13-14,27H2/t22-/m0/s1.

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

[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 539.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 99129376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).