N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide

C26H22BrN3O3S — CID 83272877

About N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83272877) has the molecular formula C26H22BrN3O3S and a molecular weight of 536.45 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83272877
• Molecular Formula: C26H22BrN3O3S
• Molecular Weight: 536.45 g/mol
• Exact Mass: 535.06
• IUPAC Name: N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: CC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C26H22BrN3O3S/c1-16(2)30-25(32)22(28-19-10-8-18(27)9-11-19)23(26(30)33)34-21-14-12-20(13-15-21)29-24(31)17-6-4-3-5-7-17/h3-16,28H,1-2H3,(H,29,31)
• InChIKey: ISJIUCWGPUJTRF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide (CID 83272877) is N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide is CC(C)N1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccccc3)cc2)C1=O.

What is the InChIKey of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is ISJIUCWGPUJTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3S/c1-16(2)30-25(32)22(28-19-10-8-18(27)9-11-19)23(26(30)33)34-21-14-12-20(13-15-21)29-24(31)17-6-4-3-5-7-17/h3-16,28H,1-2H3,(H,29,31).

What are the key properties of N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide?

N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 536.45 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83272877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).