methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

C28H27BrN2O6S — CID 126015745

About methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 126015745) has the molecular formula C28H27BrN2O6S and a molecular weight of 599.50 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• PubChem CID: 126015745
• Molecular Formula: C28H27BrN2O6S
• Molecular Weight: 599.50 g/mol
• Exact Mass: 598.08
• IUPAC Name: methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1
• InChI: InChI=1S/C28H27BrN2O6S/c1-17(2)19-5-9-21(10-6-19)31-18(3)26(28(33)36-4)25(27(31)32)15-22-11-12-23(37-22)16-30-38(34,35)24-13-7-20(29)8-14-24/h5-15,17,30H,16H2,1-4H3/b25-15+
• InChIKey: BSKDVOQVMOFBLC-MFKUBSTISA-N
• XLogP: 5.52
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	5.52
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-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 126015745) is methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1.

What is the InChIKey of methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?

The InChIKey is BSKDVOQVMOFBLC-MFKUBSTISA-N. The full InChI is InChI=1S/C28H27BrN2O6S/c1-17(2)19-5-9-21(10-6-19)31-18(3)26(28(33)36-4)25(27(31)32)15-22-11-12-23(37-22)16-30-38(34,35)24-13-7-20(29)8-14-24/h5-15,17,30H,16H2,1-4H3/b25-15+.

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

methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 599.50 g/mol, XLogP of 5.52, 8 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-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 126015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).