4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide

C24H21N3O5S — CID 164627503

IUPAC4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(OC)c(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C24H21N3O5S/c1-31-19-10-13-22(32-2)17(14-19)15-21-24(28)27(23(26-21)16-6-4-3-5-7-16)18-8-11-20(12-9-18)33(25,29)30/h3-15H,1-2H3,(H2,25,29,30)/b21-15+
InChIKeyMTCFRUCNMWCOMS-RCCKNPSSSA-N
MW463.52 g/mol
LogP3.19
Rot. Bonds6

About 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide

4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide (PubChem CID 164627503) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
PubChem CID164627503
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(OC)c(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C24H21N3O5S/c1-31-19-10-13-22(32-2)17(14-19)15-21-24(28)27(23(26-21)16-6-4-3-5-7-16)18-8-11-20(12-9-18)33(25,29)30/h3-15H,1-2H3,(H2,25,29,30)/b21-15+
InChIKeyMTCFRUCNMWCOMS-RCCKNPSSSA-N
XLogP3.19
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide (CID 164627503) is 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide is COc1ccc(OC)c(/C=C2/N=C(c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1.
What is the InChIKey of 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide?
The InChIKey is MTCFRUCNMWCOMS-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-31-19-10-13-22(32-2)17(14-19)15-21-24(28)27(23(26-21)16-6-4-3-5-7-16)18-8-11-20(12-9-18)33(25,29)30/h3-15H,1-2H3,(H2,25,29,30)/b21-15+.
What are the key properties of 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide?
4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164627503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).