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

C36H33ClN2O8S — CID 126023062

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

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126023062) has the molecular formula C36H33ClN2O8S and a molecular weight of 689.19 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126023062
• Molecular Formula: C36H33ClN2O8S
• Molecular Weight: 689.19 g/mol
• Exact Mass: 688.16
• IUPAC Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(CN(Cc4ccc(C)cc4)S(=O)(=O)c4ccc(Cl)cc4)o3)C(C(=O)OC)=C2C)cc1
• InChI: InChI=1S/C36H33ClN2O8S/c1-5-46-35(41)26-10-14-28(15-11-26)39-24(3)33(36(42)45-4)32(34(39)40)20-29-16-17-30(47-29)22-38(21-25-8-6-23(2)7-9-25)48(43,44)31-18-12-27(37)13-19-31/h6-20H,5,21-22H2,1-4H3/b32-20+
• InChIKey: CRQLTTPSXMLHMK-UZWMFBFFSA-N
• XLogP: 6.69
• TPSA: 123.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.19
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126023062) is methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(CN(Cc4ccc(C)cc4)S(=O)(=O)c4ccc(Cl)cc4)o3)C(C(=O)OC)=C2C)cc1.

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

The InChIKey is CRQLTTPSXMLHMK-UZWMFBFFSA-N. The full InChI is InChI=1S/C36H33ClN2O8S/c1-5-46-35(41)26-10-14-28(15-11-26)39-24(3)33(36(42)45-4)32(34(39)40)20-29-16-17-30(47-29)22-38(21-25-8-6-23(2)7-9-25)48(43,44)31-18-12-27(37)13-19-31/h6-20H,5,21-22H2,1-4H3/b32-20+.

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

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 689.19 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126023062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).