4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

C28H28N2O5S — CID 108678465

IUPAC4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C28H28N2O5S/c1-17-10-11-19(28(2,3)4)16-22(17)25(31)23-24(18-8-6-5-7-9-18)30(27(33)26(23)32)20-12-14-21(15-13-20)36(29,34)35/h5-16,24,31H,1-4H3,(H2,29,34,35)/b25-23+
InChIKeyPZLPWNDXBJNPHC-WJTDDFOZSA-N
MW504.61 g/mol
LogP4.57
Rot. Bonds4

About 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (PubChem CID 108678465) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
PubChem CID108678465
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1
InChIInChI=1S/C28H28N2O5S/c1-17-10-11-19(28(2,3)4)16-22(17)25(31)23-24(18-8-6-5-7-9-18)30(27(33)26(23)32)20-12-14-21(15-13-20)36(29,34)35/h5-16,24,31H,1-4H3,(H2,29,34,35)/b25-23+
InChIKeyPZLPWNDXBJNPHC-WJTDDFOZSA-N
XLogP4.57
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
4-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678412
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
4-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678483
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596837
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669599
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674904
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633338
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616657
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606311
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614309
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629505

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide (CID 108678465) is 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1c1ccccc1.
What is the InChIKey of 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is PZLPWNDXBJNPHC-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-17-10-11-19(28(2,3)4)16-22(17)25(31)23-24(18-8-6-5-7-9-18)30(27(33)26(23)32)20-12-14-21(15-13-20)36(29,34)35/h5-16,24,31H,1-4H3,(H2,29,34,35)/b25-23+.
What are the key properties of 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 108678465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).