4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide

C20H20N2O5S — CID 108678459

IUPAC4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-12(2)18(23)16-17(13-6-4-3-5-7-13)22(20(25)19(16)24)14-8-10-15(11-9-14)28(21,26)27/h3-12,17,24H,1-2H3,(H2,21,26,27)
InChIKeyZUUMZLALYWCVRJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.46
Rot. Bonds5

About 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide

4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 108678459) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID108678459
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-12(2)18(23)16-17(13-6-4-3-5-7-13)22(20(25)19(16)24)14-8-10-15(11-9-14)28(21,26)27/h3-12,17,24H,1-2H3,(H2,21,26,27)
InChIKeyZUUMZLALYWCVRJ-UHFFFAOYSA-N
XLogP2.46
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-hydroxy-5-oxo-2-phenyl-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54679389
1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638037
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423
4-[(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 40941574
2-(4-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108594942
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108677854
4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626200
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108604738
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
4-hydroxy-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591029
4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678455

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide (CID 108678459) is 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1.
What is the InChIKey of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is ZUUMZLALYWCVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(2)18(23)16-17(13-6-4-3-5-7-13)22(20(25)19(16)24)14-8-10-15(11-9-14)28(21,26)27/h3-12,17,24H,1-2H3,(H2,21,26,27).
What are the key properties of 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide?
4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).