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

C33H35ClN2O6S — CID 126018992

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

methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126018992) has the molecular formula C33H35ClN2O6S and a molecular weight of 623.17 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126018992
• Molecular Formula: C33H35ClN2O6S
• Molecular Weight: 623.17 g/mol
• Exact Mass: 622.19
• IUPAC Name: methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1
• InChI: InChI=1S/C33H35ClN2O6S/c1-22-9-17-29(18-10-22)43(39,40)35(20-24-11-13-25(34)14-12-24)21-28-16-15-27(42-28)19-30-31(33(38)41-3)23(2)36(32(30)37)26-7-5-4-6-8-26/h9-19,26H,4-8,20-21H2,1-3H3/b30-19+
• InChIKey: JUWYFRCMAJJEKS-NDZAJKAJSA-N
• XLogP: 6.64
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	6.64
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 methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 126018992) is methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1.

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

The InChIKey is JUWYFRCMAJJEKS-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H35ClN2O6S/c1-22-9-17-29(18-10-22)43(39,40)35(20-24-11-13-25(34)14-12-24)21-28-16-15-27(42-28)19-30-31(33(38)41-3)23(2)36(32(30)37)26-7-5-4-6-8-26/h9-19,26H,4-8,20-21H2,1-3H3/b30-19+.

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

methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 623.17 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126018992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).