[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone

C24H20FN3O3S — CID 52946731

IUPAC[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
SMILESCN(C)c1ccc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O3S/c1-27(2)20-14-10-18(11-15-20)24-26-16-22(23(29)17-8-12-19(25)13-9-17)28(24)32(30,31)21-6-4-3-5-7-21/h3-16H,1-2H3
InChIKeyGCENOGXZTZFPPD-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.22
Rot. Bonds6

About [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone

[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 52946731) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
PubChem CID52946731
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone
SMILESCN(C)c1ccc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O3S/c1-27(2)20-14-10-18(11-15-20)24-26-16-22(23(29)17-8-12-19(25)13-9-17)28(24)32(30,31)21-6-4-3-5-7-21/h3-16H,1-2H3
InChIKeyGCENOGXZTZFPPD-UHFFFAOYSA-N
XLogP4.22
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone (CID 52946731) is [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone is CN(C)c1ccc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is GCENOGXZTZFPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-27(2)20-14-10-18(11-15-20)24-26-16-22(23(29)17-8-12-19(25)13-9-17)28(24)32(30,31)21-6-4-3-5-7-21/h3-16H,1-2H3.
What are the key properties of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone?
[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 449.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazol-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 52946731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).