N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide

C27H23BrClN3O3S — CID 83272756

About N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide

N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide (PubChem CID 83272756) has the molecular formula C27H23BrClN3O3S and a molecular weight of 584.92 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
• PubChem CID: 83272756
• Molecular Formula: C27H23BrClN3O3S
• Molecular Weight: 584.92 g/mol
• Exact Mass: 583.03
• IUPAC Name: N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
• SMILES: CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O
• InChI: InChI=1S/C27H23BrClN3O3S/c1-16(2)15-32-26(34)23(30-18-9-7-17(28)8-10-18)24(27(32)35)36-20-13-11-19(12-14-20)31-25(33)21-5-3-4-6-22(21)29/h3-14,16,30H,15H2,1-2H3,(H,31,33)
• InChIKey: XXKBEQVYHSZUOX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.92
LogP ≤ 5	6.80
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)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?

The IUPAC name of N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide (CID 83272756) is N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide.

What is the SMILES notation for N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?

The canonical SMILES for N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide is CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O.

What is the InChIKey of N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?

The InChIKey is XXKBEQVYHSZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN3O3S/c1-16(2)15-32-26(34)23(30-18-9-7-17(28)8-10-18)24(27(32)35)36-20-13-11-19(12-14-20)31-25(33)21-5-3-4-6-22(21)29/h3-14,16,30H,15H2,1-2H3,(H,31,33).

What are the key properties of N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?

N-[4-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide has a molecular weight of 584.92 g/mol, XLogP of 6.80, 8 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)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide is sourced from PubChem (CID 83272756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).