4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide

C24H20ClN3O5S — CID 126842936

IUPAC4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide
SMILESCOc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1OC
InChIInChI=1S/C24H20ClN3O5S/c1-32-21-5-3-4-16(22(21)33-2)14-20-24(29)28(18-10-12-19(13-11-18)34(26,30)31)23(27-20)15-6-8-17(25)9-7-15/h3-14H,1-2H3,(H2,26,30,31)/b20-14+
InChIKeyRYAFMHBMMWNSFD-XSFVSMFZSA-N
MW497.96 g/mol
LogP3.84
Rot. Bonds6

About 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide

4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide (PubChem CID 126842936) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide
PubChem CID126842936
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide
SMILESCOc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1OC
InChIInChI=1S/C24H20ClN3O5S/c1-32-21-5-3-4-16(22(21)33-2)14-20-24(29)28(18-10-12-19(13-11-18)34(26,30)31)23(27-20)15-6-8-17(25)9-7-15/h3-14H,1-2H3,(H2,26,30,31)/b20-14+
InChIKeyRYAFMHBMMWNSFD-XSFVSMFZSA-N
XLogP3.84
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.84
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)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide (CID 126842936) is 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide is COc1cccc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1OC.
What is the InChIKey of 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide?
The InChIKey is RYAFMHBMMWNSFD-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-32-21-5-3-4-16(22(21)33-2)14-20-24(29)28(18-10-12-19(13-11-18)34(26,30)31)23(27-20)15-6-8-17(25)9-7-15/h3-14H,1-2H3,(H2,26,30,31)/b20-14+.
What are the key properties of 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide?
4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide has a molecular weight of 497.96 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxoimidazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 126842936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).