ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C34H31BrN2O6S — CID 126017501

About ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126017501) has the molecular formula C34H31BrN2O6S and a molecular weight of 675.60 g/mol. Its IUPAC name is ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126017501
• Molecular Formula: C34H31BrN2O6S
• Molecular Weight: 675.60 g/mol
• Exact Mass: 674.11
• IUPAC Name: ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1
• InChI: InChI=1S/C34H31BrN2O6S/c1-4-42-34(39)32-24(3)37(27-14-12-26(35)13-15-27)33(38)31(32)20-28-16-17-29(43-28)22-36(21-25-8-6-5-7-9-25)44(40,41)30-18-10-23(2)11-19-30/h5-20H,4,21-22H2,1-3H3/b31-20+
• InChIKey: GFVVDMKICQLIDO-AJBULDERSA-N
• XLogP: 7.01
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.60
LogP ≤ 5	7.01
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 ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126017501) is ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1.

What is the InChIKey of ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is GFVVDMKICQLIDO-AJBULDERSA-N. The full InChI is InChI=1S/C34H31BrN2O6S/c1-4-42-34(39)32-24(3)37(27-14-12-26(35)13-15-27)33(38)31(32)20-28-16-17-29(43-28)22-36(21-25-8-6-5-7-9-25)44(40,41)30-18-10-23(2)11-19-30/h5-20H,4,21-22H2,1-3H3/b31-20+.

What are the key properties of ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 675.60 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(4-bromophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126017501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).