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

C31H27ClN2O7S — CID 126015494

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

methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126015494) has the molecular formula C31H27ClN2O7S and a molecular weight of 607.08 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126015494
• Molecular Formula: C31H27ClN2O7S
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.12
• IUPAC Name: methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1
• InChI: InChI=1S/C31H27ClN2O7S/c1-21-29(31(36)39-2)28(30(35)34(21)20-25-7-6-16-40-25)17-24-14-15-26(41-24)19-33(18-22-10-12-23(32)13-11-22)42(37,38)27-8-4-3-5-9-27/h3-17H,18-20H2,1-2H3/b28-17+
• InChIKey: ABYKKVBIACYUKV-OGLMXYFKSA-N
• XLogP: 5.79
• TPSA: 110.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126015494) is methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)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-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is ABYKKVBIACYUKV-OGLMXYFKSA-N. The full InChI is InChI=1S/C31H27ClN2O7S/c1-21-29(31(36)39-2)28(30(35)34(21)20-25-7-6-16-40-25)17-24-14-15-26(41-24)19-33(18-22-10-12-23(32)13-11-22)42(37,38)27-8-4-3-5-9-27/h3-17H,18-20H2,1-2H3/b28-17+.

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

methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 607.08 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126015494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).