methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C25H21FN2O6S — CID 1002103

IUPACmethyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1ccc(CNS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C25H21FN2O6S/c1-16-23(25(30)33-2)20(24(29)28(16)22-11-7-6-10-21(22)26)14-17-12-13-18(34-17)15-27-35(31,32)19-8-4-3-5-9-19/h3-14,27H,15H2,1-2H3
InChIKeyZSPFUESJOJMJKE-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.77
Rot. Bonds7

About methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1002103) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID1002103
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Namemethyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1ccc(CNS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C25H21FN2O6S/c1-16-23(25(30)33-2)20(24(29)28(16)22-11-7-6-10-21(22)26)14-17-12-13-18(34-17)15-27-35(31,32)19-8-4-3-5-9-19/h3-14,27H,15H2,1-2H3
InChIKeyZSPFUESJOJMJKE-UHFFFAOYSA-N
XLogP3.77
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
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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Related Compounds

methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126027565
methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026968
methyl (4E)-4-[[5-[[(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126020959
methyl (4E)-4-[[5-[[(4-bromophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126015745
methyl (4E)-4-[[5-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]methylidene]-1-(3-chlorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026942
methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 157341326
methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126005877
methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126009776
methyl (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 99863840
methyl (4E)-4-[[5-[[(2-anilino-2-oxoacetyl)amino]methyl]furan-2-yl]methylidene]-1-(3-methoxypropyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027505
methyl (4E)-4-[[5-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126021942
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126069065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 1002103) is methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1=Cc1ccc(CNS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ZSPFUESJOJMJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c1-16-23(25(30)33-2)20(24(29)28(16)22-11-7-6-10-21(22)26)14-17-12-13-18(34-17)15-27-35(31,32)19-8-4-3-5-9-19/h3-14,27H,15H2,1-2H3.
What are the key properties of methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(benzenesulfonamidomethyl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).