1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one

C26H21Cl3N2O4S — CID 158334789

IUPAC1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)CCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl3N2O4S/c1-36(34,35)18-6-2-5-16(13-18)17-10-11-23(21(29)14-17)31-15-22(24(33)9-4-12-32)30-26(31)25-19(27)7-3-8-20(25)28/h2-3,5-8,10-11,13-15,32H,4,9,12H2,1H3
InChIKeyGQLICNMDXYLKJQ-UHFFFAOYSA-N
MW563.89 g/mol
LogP6.53
Rot. Bonds8

About 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one

1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one (PubChem CID 158334789) has the molecular formula C26H21Cl3N2O4S and a molecular weight of 563.89 g/mol. Its IUPAC name is 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one
PubChem CID158334789
Molecular FormulaC26H21Cl3N2O4S
Molecular Weight563.89 g/mol
Exact Mass562.03
IUPAC Name1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)CCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1
InChIInChI=1S/C26H21Cl3N2O4S/c1-36(34,35)18-6-2-5-16(13-18)17-10-11-23(21(29)14-17)31-15-22(24(33)9-4-12-32)30-26(31)25-19(27)7-3-8-20(25)28/h2-3,5-8,10-11,13-15,32H,4,9,12H2,1H3
InChIKeyGQLICNMDXYLKJQ-UHFFFAOYSA-N
XLogP6.53
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.89
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-1,3-oxazolidine
CID 90113652
2-[2-(2,6-dichlorophenyl)-1-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 15948381
2-(2-chloro-6-methylphenyl)-1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]imidazole
CID 141164353
2-[2-(2-chloro-6-fluorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251471
1-(4-bromo-2-chlorophenyl)-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide;1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)imidazole-4-carboxamide;(3-methylsulfonylphenyl)boronic acid
CID 161358024
2-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]propan-2-ol
CID 59251562
1-[1-[(2-chlorophenyl)methyl]-2-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]ethenol
CID 89093576
[2-[2-(2,6-dichlorophenyl)-4-(ethylcarbamoyl)imidazol-1-yl]-5-phenylphenyl]methanesulfinate
CID 174688622
2-[1-[2-chloro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-(2-chlorophenyl)imidazol-4-yl]propan-2-ol
CID 59251429
1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2-propan-2-ylphenyl)imidazole
CID 141164393
2-(2,3-dichlorophenyl)-4-iodo-1-[4-(3-methylsulfonylphenyl)phenyl]imidazole
CID 59240328
5-[(2-chlorophenyl)methyl]-1-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]triazole
CID 122627771

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one (CID 158334789) is 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)CCCO)nc3-c3c(Cl)cccc3Cl)c(Cl)c2)c1.
What is the InChIKey of 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one?
The InChIKey is GQLICNMDXYLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N2O4S/c1-36(34,35)18-6-2-5-16(13-18)17-10-11-23(21(29)14-17)31-15-22(24(33)9-4-12-32)30-26(31)25-19(27)7-3-8-20(25)28/h2-3,5-8,10-11,13-15,32H,4,9,12H2,1H3.
What are the key properties of 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one?
1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one has a molecular weight of 563.89 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazol-4-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158334789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).