4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C23H25BrN2O6S — CID 3894870

IUPAC4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C23H25BrN2O6S/c1-25(2)33(30,31)18-10-8-15(9-11-18)21(27)19-20(16-6-4-7-17(24)14-16)26(12-5-13-32-3)23(29)22(19)28/h4,6-11,14,20,27H,5,12-13H2,1-3H3
InChIKeyUTDITQASRXGTMP-UHFFFAOYSA-N
MW537.43 g/mol
LogP3.16
Rot. Bonds8

About 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 3894870) has the molecular formula C23H25BrN2O6S and a molecular weight of 537.43 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID3894870
Molecular FormulaC23H25BrN2O6S
Molecular Weight537.43 g/mol
Exact Mass536.06
IUPAC Name4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(Br)c1
InChIInChI=1S/C23H25BrN2O6S/c1-25(2)33(30,31)18-10-8-15(9-11-18)21(27)19-20(16-6-4-7-17(24)14-16)26(12-5-13-32-3)23(29)22(19)28/h4,6-11,14,20,27H,5,12-13H2,1-3H3
InChIKeyUTDITQASRXGTMP-UHFFFAOYSA-N
XLogP3.16
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[(2R)-2-(4-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98327798
4-[[2-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4890828
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
4-[(E)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6086768
4-[(Z)-[2-(3-bromophenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6311725
(4E)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6132064
4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98376403
N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 35339958
N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 75098414
5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4697961

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 3894870) is 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(Br)c1.
What is the InChIKey of 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UTDITQASRXGTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O6S/c1-25(2)33(30,31)18-10-8-15(9-11-18)21(27)19-20(16-6-4-7-17(24)14-16)26(12-5-13-32-3)23(29)22(19)28/h4,6-11,14,20,27H,5,12-13H2,1-3H3.
What are the key properties of 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 537.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3894870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).