2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C31H24ClN3O3S — CID 83277746

About 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277746) has the molecular formula C31H24ClN3O3S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277746
• Molecular Formula: C31H24ClN3O3S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(c3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C31H24ClN3O3S/c1-19-10-14-21(15-11-19)33-27-28(31(38)35(30(27)37)23-16-12-20(2)13-17-23)39-24-7-5-6-22(18-24)34-29(36)25-8-3-4-9-26(25)32/h3-18,33H,1-2H3,(H,34,36)
• InChIKey: WXXHUJSLYAXOJS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	7.20
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 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277746) is 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(c3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is WXXHUJSLYAXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O3S/c1-19-10-14-21(15-11-19)33-27-28(31(38)35(30(27)37)23-16-12-20(2)13-17-23)39-24-7-5-6-22(18-24)34-29(36)25-8-3-4-9-26(25)32/h3-18,33H,1-2H3,(H,34,36).

What are the key properties of 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 554.07 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).