methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C25H19Cl3N2O6S — CID 126026968

About methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126026968) has the molecular formula C25H19Cl3N2O6S and a molecular weight of 581.86 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126026968
• Molecular Formula: C25H19Cl3N2O6S
• Molecular Weight: 581.86 g/mol
• Exact Mass: 580.00
• IUPAC Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H19Cl3N2O6S/c1-14-23(25(32)35-2)22(24(31)30(14)18-10-16(27)9-17(28)11-18)12-19-5-6-20(36-19)13-29-37(33,34)21-7-3-15(26)4-8-21/h3-12,29H,13H2,1-2H3/b22-12+
• InChIKey: OTHVWCUPOSQERJ-WSDLNYQXSA-N
• XLogP: 5.60
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126026968) is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1.

What is the InChIKey of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is OTHVWCUPOSQERJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H19Cl3N2O6S/c1-14-23(25(32)35-2)22(24(31)30(14)18-10-16(27)9-17(28)11-18)12-19-5-6-20(36-19)13-29-37(33,34)21-7-3-15(26)4-8-21/h3-12,29H,13H2,1-2H3/b22-12+.

What are the key properties of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 581.86 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126026968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).