4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C28H23ClN6O3S — CID 171714088

IUPAC4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ncccn4)cc3)C2=O)cc1
InChIInChI=1S/C28H23ClN6O3S/c1-34(2)22-10-4-19(5-11-22)18-25-27(36)35(26(32-25)20-6-8-21(29)9-7-20)23-12-14-24(15-13-23)39(37,38)33-28-30-16-3-17-31-28/h3-18H,1-2H3,(H,30,31,33)/b25-18-
InChIKeyFFIGELZLQOBMQG-BWAHOGKJSA-N
MW559.05 g/mol
LogP4.83
Rot. Bonds7

About 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 171714088) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID171714088
Molecular FormulaC28H23ClN6O3S
Molecular Weight559.05 g/mol
Exact Mass558.12
IUPAC Name4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ncccn4)cc3)C2=O)cc1
InChIInChI=1S/C28H23ClN6O3S/c1-34(2)22-10-4-19(5-11-22)18-25-27(36)35(26(32-25)20-6-8-21(29)9-7-20)23-12-14-24(15-13-23)39(37,38)33-28-30-16-3-17-31-28/h3-18H,1-2H3,(H,30,31,33)/b25-18-
InChIKeyFFIGELZLQOBMQG-BWAHOGKJSA-N
XLogP4.83
TPSA107.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.05
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 171714088) is 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(=O)(=O)Nc4ncccn4)cc3)C2=O)cc1.
What is the InChIKey of 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is FFIGELZLQOBMQG-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c1-34(2)22-10-4-19(5-11-22)18-25-27(36)35(26(32-25)20-6-8-21(29)9-7-20)23-12-14-24(15-13-23)39(37,38)33-28-30-16-3-17-31-28/h3-18H,1-2H3,(H,30,31,33)/b25-18-.
What are the key properties of 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 559.05 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-2-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 171714088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).