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

C27H23BrFN3O3S — CID 83272770

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

N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 83272770) has the molecular formula C27H23BrFN3O3S and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
• PubChem CID: 83272770
• Molecular Formula: C27H23BrFN3O3S
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.06
• IUPAC Name: N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
• SMILES: CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)C1=O
• InChI: InChI=1S/C27H23BrFN3O3S/c1-16(2)15-32-26(34)23(30-20-12-8-18(28)9-13-20)24(27(32)35)36-22-5-3-4-21(14-22)31-25(33)17-6-10-19(29)11-7-17/h3-14,16,30H,15H2,1-2H3,(H,31,33)
• InChIKey: WKOCAIUYQLSWAN-UHFFFAOYSA-N
• XLogP: 6.28
• 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	568.47
LogP ≤ 5	6.28
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-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?

The IUPAC name of N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (CID 83272770) is N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.

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

The canonical SMILES for N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is CC(C)CN1C(=O)C(Nc2ccc(Br)cc2)=C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)C1=O.

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

The InChIKey is WKOCAIUYQLSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN3O3S/c1-16(2)15-32-26(34)23(30-20-12-8-18(28)9-13-20)24(27(32)35)36-22-5-3-4-21(14-22)31-25(33)17-6-10-19(29)11-7-17/h3-14,16,30H,15H2,1-2H3,(H,31,33).

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

N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 568.47 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 83272770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).