4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole

C20H21ClN2O3S — CID 22998175

IUPAC4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
SMILESCCCCOc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN2O3S/c1-3-4-13-26-19-14-23(17-9-11-18(12-10-17)27(2,24)25)20(22-19)15-5-7-16(21)8-6-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCISJXZQPOIVACY-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.78
Rot. Bonds7

About 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole

4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole (PubChem CID 22998175) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole.

Molecular Properties

Compound Name4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
PubChem CID22998175
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
SMILESCCCCOc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H21ClN2O3S/c1-3-4-13-26-19-14-23(17-9-11-18(12-10-17)27(2,24)25)20(22-19)15-5-7-16(21)8-6-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyCISJXZQPOIVACY-UHFFFAOYSA-N
XLogP4.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole?
The IUPAC name of 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole (CID 22998175) is 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole.
What is the SMILES notation for 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole?
The canonical SMILES for 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole is CCCCOc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole?
The InChIKey is CISJXZQPOIVACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-3-4-13-26-19-14-23(17-9-11-18(12-10-17)27(2,24)25)20(22-19)15-5-7-16(21)8-6-15/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole?
4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole has a molecular weight of 404.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole is sourced from PubChem (CID 22998175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).