4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide

C25H22ClN3O6S — CID 126842934

IUPAC4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
SMILESCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H22ClN3O6S/c1-33-21-13-15(14-22(34-2)23(21)35-3)12-20-25(30)29(18-8-10-19(11-9-18)36(27,31)32)24(28-20)16-4-6-17(26)7-5-16/h4-14H,1-3H3,(H2,27,31,32)/b20-12+
InChIKeyUMFNJKRVRPFWNP-UDWIEESQSA-N
MW527.99 g/mol
LogP3.85
Rot. Bonds7

About 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide

4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide (PubChem CID 126842934) has the molecular formula C25H22ClN3O6S and a molecular weight of 527.99 g/mol. Its IUPAC name is 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
PubChem CID126842934
Molecular FormulaC25H22ClN3O6S
Molecular Weight527.99 g/mol
Exact Mass527.09
IUPAC Name4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide
SMILESCOc1cc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H22ClN3O6S/c1-33-21-13-15(14-22(34-2)23(21)35-3)12-20-25(30)29(18-8-10-19(11-9-18)36(27,31)32)24(28-20)16-4-6-17(26)7-5-16/h4-14H,1-3H3,(H2,27,31,32)/b20-12+
InChIKeyUMFNJKRVRPFWNP-UDWIEESQSA-N
XLogP3.85
TPSA120.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide (CID 126842934) is 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide is COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide?
The InChIKey is UMFNJKRVRPFWNP-UDWIEESQSA-N. The full InChI is InChI=1S/C25H22ClN3O6S/c1-33-21-13-15(14-22(34-2)23(21)35-3)12-20-25(30)29(18-8-10-19(11-9-18)36(27,31)32)24(28-20)16-4-6-17(26)7-5-16/h4-14H,1-3H3,(H2,27,31,32)/b20-12+.
What are the key properties of 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide?
4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide has a molecular weight of 527.99 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-2-(4-chlorophenyl)-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 126842934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).