4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C25H30N3O6S+ — CID 6971515

IUPAC4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,22,29H,12-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeySTALZKWFDROAPJ-QFIPXVFZSA-O
MW500.60 g/mol
LogP0.27
Rot. Bonds7

About 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6971515) has the molecular formula C25H30N3O6S+ and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID6971515
Molecular FormulaC25H30N3O6S+
Molecular Weight500.60 g/mol
Exact Mass500.18
IUPAC Name4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,22,29H,12-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeySTALZKWFDROAPJ-QFIPXVFZSA-O
XLogP0.27
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ium-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7182517
2-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757171
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988668
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6988667
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)pyrrolidine-2,3-dione
CID 7410456
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(dimethylsulfamoyl)phenyl]methanolate
CID 6376539
4-[(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6086768
4-[(E)-[2-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6269339

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 6971515) is 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is STALZKWFDROAPJ-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H29N3O6S/c1-26(2)35(32,33)20-10-8-19(9-11-20)23(29)21-22(18-6-4-3-5-7-18)28(25(31)24(21)30)13-12-27-14-16-34-17-15-27/h3-11,22,29H,12-17H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 500.60 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(2S)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6971515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).