N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide

C26H33N3O7S — CID 44615516

IUPACN,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C26H33N3O7S/c1-3-28(4-2)37(33,34)20-10-8-19(9-11-20)24(30)22-23(21-7-5-16-36-21)29(26(32)25(22)31)13-6-12-27-14-17-35-18-15-27/h5,7-11,16,23,30H,3-4,6,12-15,17-18H2,1-2H3/b24-22+
InChIKeyCRRXMXNHVZMONY-ZNTNEXAZSA-N
MW531.63 g/mol
LogP2.45
Rot. Bonds10

About N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide

N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide (PubChem CID 44615516) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
PubChem CID44615516
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC NameN,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C26H33N3O7S/c1-3-28(4-2)37(33,34)20-10-8-19(9-11-20)24(30)22-23(21-7-5-16-36-21)29(26(32)25(22)31)13-6-12-27-14-17-35-18-15-27/h5,7-11,16,23,30H,3-4,6,12-15,17-18H2,1-2H3/b24-22+
InChIKeyCRRXMXNHVZMONY-ZNTNEXAZSA-N
XLogP2.45
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 52.45
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

4-[(E)-[(2S)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 5447591
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447511
(5R)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 7522827
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98378435
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1236741
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387465
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429
4-[(E)-[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6260246
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40858402
(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6072672

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide (CID 44615516) is N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccco2)cc1.
What is the InChIKey of N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
The InChIKey is CRRXMXNHVZMONY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H33N3O7S/c1-3-28(4-2)37(33,34)20-10-8-19(9-11-20)24(30)22-23(21-7-5-16-36-21)29(26(32)25(22)31)13-6-12-27-14-17-35-18-15-27/h5,7-11,16,23,30H,3-4,6,12-15,17-18H2,1-2H3/b24-22+.
What are the key properties of N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide?
N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide has a molecular weight of 531.63 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(E)-[2-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzenesulfonamide is sourced from PubChem (CID 44615516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).