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

C23H27ClN3O5S+ — CID 4757185

IUPAC2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5S/c1-25(2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(12-8-16)33(31,32)26(3)4/h5-12,20,28H,13-14H2,1-4H3/p+1
InChIKeyGDZWXDQIAWUWHP-UHFFFAOYSA-O
MW493.01 g/mol
LogP1.16
Rot. Bonds7

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

2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 4757185) has the molecular formula C23H27ClN3O5S+ and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID4757185
Molecular FormulaC23H27ClN3O5S+
Molecular Weight493.01 g/mol
Exact Mass492.14
IUPAC Name2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O5S/c1-25(2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(12-8-16)33(31,32)26(3)4/h5-12,20,28H,13-14H2,1-4H3/p+1
InChIKeyGDZWXDQIAWUWHP-UHFFFAOYSA-O
XLogP1.16
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 51.16
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-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757171
2-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6971676
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
2-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 6977895
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
4-[(E)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
4-[(E)-hydroxy-[1-(2-methoxyethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6178425
4-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447
(E)-[2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6244731
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 4757185) is 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is GDZWXDQIAWUWHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26ClN3O5S/c1-25(2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(12-8-16)33(31,32)26(3)4/h5-12,20,28H,13-14H2,1-4H3/p+1.
What are the key properties of 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 493.01 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-3-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 4757185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).