4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C28H26FN3O4S — CID 83275215

About 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83275215) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83275215
• Molecular Formula: C28H26FN3O4S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)N(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C28H26FN3O4S/c1-17(2)16-32-27(34)24(30-20-8-12-22(36-3)13-9-20)25(28(32)35)37-23-14-10-21(11-15-23)31-26(33)18-4-6-19(29)7-5-18/h4-15,17,30H,16H2,1-3H3,(H,31,33)
• InChIKey: AAXSTOSPHVANHN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83275215) is 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccc(F)cc4)cc3)C(=O)N(CC(C)C)C2=O)cc1.

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

The InChIKey is AAXSTOSPHVANHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-17(2)16-32-27(34)24(30-20-8-12-22(36-3)13-9-20)25(28(32)35)37-23-14-10-21(11-15-23)31-26(33)18-4-6-19(29)7-5-18/h4-15,17,30H,16H2,1-3H3,(H,31,33).

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

4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 519.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83275215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).