methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C32H26Cl2N2O6S — CID 126026942

About methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126026942) has the molecular formula C32H26Cl2N2O6S and a molecular weight of 637.54 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126026942
• Molecular Formula: C32H26Cl2N2O6S
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.09
• IUPAC Name: methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1
• InChI: InChI=1S/C32H26Cl2N2O6S/c1-21-30(32(38)41-2)29(31(37)36(21)25-8-6-7-24(34)17-25)18-26-15-16-27(42-26)20-35(19-22-11-13-23(33)14-12-22)43(39,40)28-9-4-3-5-10-28/h3-18H,19-20H2,1-2H3/b29-18+
• InChIKey: OLWLSPTVNZFSAY-RDRPBHBLSA-N
• XLogP: 6.85
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
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-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126026942) is methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1.

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

The InChIKey is OLWLSPTVNZFSAY-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H26Cl2N2O6S/c1-21-30(32(38)41-2)29(31(37)36(21)25-8-6-7-24(34)17-25)18-26-15-16-27(42-26)20-35(19-22-11-13-23(33)14-12-22)43(39,40)28-9-4-3-5-10-28/h3-18H,19-20H2,1-2H3/b29-18+.

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

methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 637.54 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126026942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).