3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C30H24ClN3O4S — CID 83277298

About 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277298) has the molecular formula C30H24ClN3O4S and a molecular weight of 558.06 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 83277298
• Molecular Formula: C30H24ClN3O4S
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.12
• IUPAC Name: 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1C
• InChI: InChI=1S/C30H24ClN3O4S/c1-18-8-9-23(15-19(18)2)32-26-27(30(37)34(29(26)36)17-24-7-4-14-38-24)39-25-12-10-22(11-13-25)33-28(35)20-5-3-6-21(31)16-20/h3-16,32H,17H2,1-2H3,(H,33,35)
• InChIKey: QFSUFVNACPHLSJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	6.79
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 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277298) is 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1C.

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

The InChIKey is QFSUFVNACPHLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O4S/c1-18-8-9-23(15-19(18)2)32-26-27(30(37)34(29(26)36)17-24-7-4-14-38-24)39-25-12-10-22(11-13-25)33-28(35)20-5-3-6-21(31)16-20/h3-16,32H,17H2,1-2H3,(H,33,35).

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

3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 558.06 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).