4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C23H27N3O7S — CID 5447591

IUPAC4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C23H27N3O7S/c1-24(2)34(30,31)17-7-5-16(6-8-17)21(27)19-20(18-4-3-13-33-18)26(23(29)22(19)28)10-9-25-11-14-32-15-12-25/h3-8,13,20,27H,9-12,14-15H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeyHUGKZQXSSFTTCT-YDJIHCHBSA-N
MW489.55 g/mol
LogP1.28
Rot. Bonds7

About 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 5447591) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID5447591
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1
InChIInChI=1S/C23H27N3O7S/c1-24(2)34(30,31)17-7-5-16(6-8-17)21(27)19-20(18-4-3-13-33-18)26(23(29)22(19)28)10-9-25-11-14-32-15-12-25/h3-8,13,20,27H,9-12,14-15H2,1-2H3/b21-19+/t20-/m1/s1
InChIKeyHUGKZQXSSFTTCT-YDJIHCHBSA-N
XLogP1.28
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
CID 44615516
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
4-[(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6086768
4-[hydroxy-[(2S)-1-(2-morpholin-4-ylethyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 1326415
4-[(E)-[2-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6269339
4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6311725
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40858402
4-[(E)-[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6260246
(5R)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7522827

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 5447591) is 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1.
What is the InChIKey of 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HUGKZQXSSFTTCT-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-24(2)34(30,31)17-7-5-16(6-8-17)21(27)19-20(18-4-3-13-33-18)26(23(29)22(19)28)10-9-25-11-14-32-15-12-25/h3-8,13,20,27H,9-12,14-15H2,1-2H3/b21-19+/t20-/m1/s1.
What are the key properties of 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 489.55 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5447591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).