4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C24H19BrN2O7S — CID 4921729

IUPAC4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C24H19BrN2O7S/c1-34-19-12-14(4-11-18(19)28)21-20(22(29)13-2-5-15(25)6-3-13)23(30)24(31)27(21)16-7-9-17(10-8-16)35(26,32)33/h2-12,21,28-29H,1H3,(H2,26,32,33)
InChIKeySXNYTZALQSGBIO-UHFFFAOYSA-N
MW559.39 g/mol
LogP3.44
Rot. Bonds5

About 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 4921729) has the molecular formula C24H19BrN2O7S and a molecular weight of 559.39 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID4921729
Molecular FormulaC24H19BrN2O7S
Molecular Weight559.39 g/mol
Exact Mass558.01
IUPAC Name4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIInChI=1S/C24H19BrN2O7S/c1-34-19-12-14(4-11-18(19)28)21-20(22(29)13-2-5-15(25)6-3-13)23(30)24(31)27(21)16-7-9-17(10-8-16)35(26,32)33/h2-12,21,28-29H,1H3,(H2,26,32,33)
InChIKeySXNYTZALQSGBIO-UHFFFAOYSA-N
XLogP3.44
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25041666
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 1206353
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 41078689
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615
N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98332816
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716149
4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699516
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 4671636

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 4921729) is 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is COc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O.
What is the InChIKey of 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is SXNYTZALQSGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O7S/c1-34-19-12-14(4-11-18(19)28)21-20(22(29)13-2-5-15(25)6-3-13)23(30)24(31)27(21)16-7-9-17(10-8-16)35(26,32)33/h2-12,21,28-29H,1H3,(H2,26,32,33).
What are the key properties of 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 559.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 4921729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).