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

C36H36N2O6S — CID 126019281

IUPACmethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C36H36N2O6S/c1-24(2)28-13-15-29(16-14-28)38-26(4)34(36(40)43-5)33(35(38)39)21-30-17-18-31(44-30)23-37(22-27-9-7-6-8-10-27)45(41,42)32-19-11-25(3)12-20-32/h6-21,24H,22-23H2,1-5H3/b33-21+
InChIKeyLDWUUZRZDXFJMR-QNKGDIEWSA-N
MW624.76 g/mol
LogP6.98
Rot. Bonds10

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

methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 126019281) has the molecular formula C36H36N2O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
PubChem CID126019281
Molecular FormulaC36H36N2O6S
Molecular Weight624.76 g/mol
Exact Mass624.23
IUPAC Namemethyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C36H36N2O6S/c1-24(2)28-13-15-29(16-14-28)38-26(4)34(36(40)43-5)33(35(38)39)21-30-17-18-31(44-30)23-37(22-27-9-7-6-8-10-27)45(41,42)32-19-11-25(3)12-20-32/h6-21,24H,22-23H2,1-5H3/b33-21+
InChIKeyLDWUUZRZDXFJMR-QNKGDIEWSA-N
XLogP6.98
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)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-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 126019281) is methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)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-[[benzyl-(4-methylphenyl)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-[[benzyl-(4-methylphenyl)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(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)o1.
What is the InChIKey of methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The InChIKey is LDWUUZRZDXFJMR-QNKGDIEWSA-N. The full InChI is InChI=1S/C36H36N2O6S/c1-24(2)28-13-15-29(16-14-28)38-26(4)34(36(40)43-5)33(35(38)39)21-30-17-18-31(44-30)23-37(22-27-9-7-6-8-10-27)45(41,42)32-19-11-25(3)12-20-32/h6-21,24H,22-23H2,1-5H3/b33-21+.
What are the key properties of methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 624.76 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 126019281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).