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

C34H31ClN2O6S — CID 126019410

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

methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126019410) has the molecular formula C34H31ClN2O6S and a molecular weight of 631.15 g/mol. Its IUPAC name is methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126019410
• Molecular Formula: C34H31ClN2O6S
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.16
• IUPAC Name: methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1
• InChI: InChI=1S/C34H31ClN2O6S/c1-23-9-17-30(18-10-23)44(40,41)36(20-26-11-13-27(35)14-12-26)22-29-16-15-28(43-29)19-31-32(34(39)42-3)24(2)37(33(31)38)21-25-7-5-4-6-8-25/h4-19H,20-22H2,1-3H3/b31-19+
• InChIKey: LDGYRLZSDLLRGS-ZCTHSVRISA-N
• XLogP: 6.51
• 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	631.15
LogP ≤ 5	6.51
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)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126019410) is methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)o1.

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

The InChIKey is LDGYRLZSDLLRGS-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H31ClN2O6S/c1-23-9-17-30(18-10-23)44(40,41)36(20-26-11-13-27(35)14-12-26)22-29-16-15-28(43-29)19-31-32(34(39)42-3)24(2)37(33(31)38)21-25-7-5-4-6-8-25/h4-19H,20-22H2,1-3H3/b31-19+.

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

methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 631.15 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-1-benzyl-4-[[5-[[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126019410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).