4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide

C22H19FN4O5S2 — CID 3260481

IUPAC4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C22H19FN4O5S2/c23-15-3-1-14(2-4-15)21-13-20(26-16-5-9-18(10-6-16)33(24,29)30)22(28)27(21)17-7-11-19(12-8-17)34(25,31)32/h1-13,21,26H,(H2,24,29,30)(H2,25,31,32)
InChIKeyOFTCFBBVIOYNJQ-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.20
Rot. Bonds6

About 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide

4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide (PubChem CID 3260481) has the molecular formula C22H19FN4O5S2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide
PubChem CID3260481
Molecular FormulaC22H19FN4O5S2
Molecular Weight502.55 g/mol
Exact Mass502.08
IUPAC Name4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C22H19FN4O5S2/c23-15-3-1-14(2-4-15)21-13-20(26-16-5-9-18(10-6-16)33(24,29)30)22(28)27(21)17-7-11-19(12-8-17)34(25,31)32/h1-13,21,26H,(H2,24,29,30)(H2,25,31,32)
InChIKeyOFTCFBBVIOYNJQ-UHFFFAOYSA-N
XLogP2.20
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide (CID 3260481) is 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?
The InChIKey is OFTCFBBVIOYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S2/c23-15-3-1-14(2-4-15)21-13-20(26-16-5-9-18(10-6-16)33(24,29)30)22(28)27(21)17-7-11-19(12-8-17)34(25,31)32/h1-13,21,26H,(H2,24,29,30)(H2,25,31,32).
What are the key properties of 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide?
4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide has a molecular weight of 502.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrol-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 3260481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).