4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole

C28H28Cl2N2O2S — CID 143386188

IUPAC4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole
SMILESCCS(=O)(=O)c1cccc(-c2cc(C)c(-n3cc(C(C)(C)C)nc3-c3ccccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C28H28Cl2N2O2S/c1-6-35(33,34)21-11-9-10-19(15-21)20-14-18(2)26(24(30)16-20)32-17-25(28(3,4)5)31-27(32)22-12-7-8-13-23(22)29/h7-17H,6H2,1-5H3
InChIKeyMBEQJZRROYMBJP-UHFFFAOYSA-N
MW527.52 g/mol
LogP7.91
Rot. Bonds5

About 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole

4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole (PubChem CID 143386188) has the molecular formula C28H28Cl2N2O2S and a molecular weight of 527.52 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole.

Molecular Properties

Compound Name4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole
PubChem CID143386188
Molecular FormulaC28H28Cl2N2O2S
Molecular Weight527.52 g/mol
Exact Mass526.12
IUPAC Name4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole
SMILESCCS(=O)(=O)c1cccc(-c2cc(C)c(-n3cc(C(C)(C)C)nc3-c3ccccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C28H28Cl2N2O2S/c1-6-35(33,34)21-11-9-10-19(15-21)20-14-18(2)26(24(30)16-20)32-17-25(28(3,4)5)31-27(32)22-12-7-8-13-23(22)29/h7-17H,6H2,1-5H3
InChIKeyMBEQJZRROYMBJP-UHFFFAOYSA-N
XLogP7.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole?
The IUPAC name of 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole (CID 143386188) is 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole.
What is the SMILES notation for 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole?
The canonical SMILES for 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole is CCS(=O)(=O)c1cccc(-c2cc(C)c(-n3cc(C(C)(C)C)nc3-c3ccccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole?
The InChIKey is MBEQJZRROYMBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2S/c1-6-35(33,34)21-11-9-10-19(15-21)20-14-18(2)26(24(30)16-20)32-17-25(28(3,4)5)31-27(32)22-12-7-8-13-23(22)29/h7-17H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole?
4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole has a molecular weight of 527.52 g/mol, XLogP of 7.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-chloro-4-(3-ethylsulfonylphenyl)-6-methylphenyl]-2-(2-chlorophenyl)imidazole is sourced from PubChem (CID 143386188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).