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4-({2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-N,N-dimethylbenzenesulfonamide

HCID 6138414
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Basic information

CAS
439948-05-7
Standard SMILES
COc1ccc(C2/C(=C(\O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC
InChIKey
GKRNWTSYRMJRGG-XTQSDGFTSA-N
Molecular formula
C25H31N3O7S
Average molar mass
517.6 g/mol
Monoisotopic mass
517.18827151

Names & identifiers

Preferred name
4-({2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-N,N-dimethylbenzenesulfonamide
IUPAC
4-[(E)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
English name
4-({2-(3,4-Dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-N,N-dimethylbenzenesulfonamide
Molecular formula
C25H31N3O7S
Molecular weight
517.6

Names & synonyms

4-({2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-N,N-dimethylbenzenesulfonamideSTK797000AKOS001652639AKOS016291449SR-01000487498SR-01000487498-1Benzenesulfonamide, 4-[[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-2,5-dihydro-4-hydroxy-5-oxo-1H-pyrrol-3-yl]carbonyl]-N,N-dimethyl-

Database identifiers

CAS
439948-05-7
PubChem CID
6138414
EC Number
115-410-6

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
125 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
9
Heavy atoms
36
Formal charge
0
Complexity
936

Physicochemical properties

Boiling point
689.548 · 689.548±65.00 °C(Press: 760.00 Torr)(predicted)
Density
1.31 · 1.310±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
4.5 · 4.500±1.00(predicted)

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