methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

C25H21ClN2O6S — CID 126027565

About methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 126027565) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• PubChem CID: 126027565
• Molecular Formula: C25H21ClN2O6S
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.08
• IUPAC Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C25H21ClN2O6S/c1-16-23(25(30)33-2)22(24(29)28(16)18-6-4-3-5-7-18)14-19-10-11-20(34-19)15-27-35(31,32)21-12-8-17(26)9-13-21/h3-14,27H,15H2,1-2H3/b22-14+
• InChIKey: WNTIBJBOLYSKIV-HYARGMPZSA-N
• XLogP: 4.29
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	4.29
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]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (CID 126027565) is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)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]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?

The InChIKey is WNTIBJBOLYSKIV-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c1-16-23(25(30)33-2)22(24(29)28(16)18-6-4-3-5-7-18)14-19-10-11-20(34-19)15-27-35(31,32)21-12-8-17(26)9-13-21/h3-14,27H,15H2,1-2H3/b22-14+.

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

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 4.29, 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]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 126027565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).