methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

C29H29ClN2O7S — CID 126021942

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

methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126021942) has the molecular formula C29H29ClN2O7S and a molecular weight of 585.08 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126021942
• Molecular Formula: C29H29ClN2O7S
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.14
• IUPAC Name: methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COCCN1C(=O)/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C(C(=O)OC)=C1C
• InChI: InChI=1S/C29H29ClN2O7S/c1-20-27(29(34)38-3)26(28(33)32(20)15-16-37-2)17-23-11-12-24(39-23)19-31(18-21-7-5-4-6-8-21)40(35,36)25-13-9-22(30)10-14-25/h4-14,17H,15-16,18-19H2,1-3H3/b26-17+
• InChIKey: RPXXEKXNVZKKTJ-YZSQISJMSA-N
• XLogP: 4.64
• TPSA: 106.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	4.64
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-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126021942) is methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)o2)C(C(=O)OC)=C1C.

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

The InChIKey is RPXXEKXNVZKKTJ-YZSQISJMSA-N. The full InChI is InChI=1S/C29H29ClN2O7S/c1-20-27(29(34)38-3)26(28(33)32(20)15-16-37-2)17-23-11-12-24(39-23)19-31(18-21-7-5-4-6-8-21)40(35,36)25-13-9-22(30)10-14-25/h4-14,17H,15-16,18-19H2,1-3H3/b26-17+.

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

methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).