4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

C24H28N2O7S — CID 6230177

IUPAC4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C24H28N2O7S/c1-25(2)34(30,31)19-12-8-17(9-13-19)22(27)20-21(16-6-10-18(33-4)11-7-16)26(14-5-15-32-3)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/b22-20-
InChIKeyLYKLBSCJPWDGRO-XDOYNYLZSA-N
MW488.56 g/mol
LogP2.40
Rot. Bonds9

About 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6230177) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID6230177
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C24H28N2O7S/c1-25(2)34(30,31)19-12-8-17(9-13-19)22(27)20-21(16-6-10-18(33-4)11-7-16)26(14-5-15-32-3)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/b22-20-
InChIKeyLYKLBSCJPWDGRO-XDOYNYLZSA-N
XLogP2.40
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382
4-[(E)-[(2S)-2-(4-fluorophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98382719
4-[(E)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
4-[[(2S)-1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 1324207
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4890828
4-[hydroxy-[(2S)-1-(2-methoxyethyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 41039788
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366847
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612543
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
4-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 3894870

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide (CID 6230177) is 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LYKLBSCJPWDGRO-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-25(2)34(30,31)19-12-8-17(9-13-19)22(27)20-21(16-6-10-18(33-4)11-7-16)26(14-5-15-32-3)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/b22-20-.
What are the key properties of 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide?
4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-hydroxy-[2-(4-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6230177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).