4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C23H26N2O6S — CID 41039788

IUPAC4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)13-14-31-4)21(26)17-9-11-18(12-10-17)32(29,30)24(2)3/h5-12,20,26H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyFHOYWTPUMNKMAH-FQEVSTJZSA-N
MW458.54 g/mol
LogP2.31
Rot. Bonds7

About 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 41039788) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID41039788
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26N2O6S/c1-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)13-14-31-4)21(26)17-9-11-18(12-10-17)32(29,30)24(2)3/h5-12,20,26H,13-14H2,1-4H3/t20-/m0/s1
InChIKeyFHOYWTPUMNKMAH-FQEVSTJZSA-N
XLogP2.31
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447
4-[(E)-hydroxy-[1-(2-methoxyethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6178425
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382
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-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 6230177
4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98382719
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98317871
4-[hydroxy-[2-(4-methylphenyl)-4,5-dioxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 4012122
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7441508
4-[(E)-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98376257
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98377561

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 41039788) is 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FHOYWTPUMNKMAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)13-14-31-4)21(26)17-9-11-18(12-10-17)32(29,30)24(2)3/h5-12,20,26H,13-14H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 41039788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).