2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium

C23H28N3O5S+ — CID 4757171

IUPAC2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cc1
InChIInChI=1S/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/p+1
InChIKeyBAHGIBAFKSNECJ-UHFFFAOYSA-O
MW458.56 g/mol
LogP0.50
Rot. Bonds7

About 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium

2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 4757171) has the molecular formula C23H28N3O5S+ and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID4757171
Molecular FormulaC23H28N3O5S+
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cc1
InChIInChI=1S/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/p+1
InChIKeyBAHGIBAFKSNECJ-UHFFFAOYSA-O
XLogP0.50
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757185
4-[(Z)-[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6202076
4-[(E)-[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 5447739
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382
2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4056652
4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6971515
4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41039788
4-[[(2R)-1-[3-(dimethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 28557837
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
4-[(E)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 3894870
4-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium (CID 4757171) is 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium is CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is BAHGIBAFKSNECJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/p+1.
What are the key properties of 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium?
2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 458.56 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 4757171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).