4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

C26H24N2O6S — CID 108678483

IUPAC4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C26H24N2O6S/c1-15-14-21(34-3)16(2)13-20(15)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)18-9-11-19(12-10-18)35(27,32)33/h4-14,23,29H,1-3H3,(H2,27,32,33)/b24-22+
InChIKeyBUYUTAIZKBINQX-ZNTNEXAZSA-N
MW492.55 g/mol
LogP3.59
Rot. Bonds5

About 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108678483) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108678483
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C26H24N2O6S/c1-15-14-21(34-3)16(2)13-20(15)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)18-9-11-19(12-10-18)35(27,32)33/h4-14,23,29H,1-3H3,(H2,27,32,33)/b24-22+
InChIKeyBUYUTAIZKBINQX-ZNTNEXAZSA-N
XLogP3.59
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108699552
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638913
4-[(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678431
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687412
4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678412
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613301
4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678465
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579440
(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668487
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638836
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-phenyl-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595523
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665978

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (CID 108678483) is 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2c2ccccc2)cc1C.
What is the InChIKey of 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is BUYUTAIZKBINQX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-15-14-21(34-3)16(2)13-20(15)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)18-9-11-19(12-10-18)35(27,32)33/h4-14,23,29H,1-3H3,(H2,27,32,33)/b24-22+.
What are the key properties of 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 492.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).