2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol

C27H26ClFN2O3S — CID 15948385

IUPAC2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cccc(Cl)c3C)c(F)c2)c1
InChIInChI=1S/C27H26ClFN2O3S/c1-5-35(33,34)20-9-6-8-18(14-20)19-12-13-24(23(29)15-19)31-16-25(27(3,4)32)30-26(31)21-10-7-11-22(28)17(21)2/h6-16,32H,5H2,1-4H3
InChIKeyAWULWIOIKBGMGU-UHFFFAOYSA-N
MW513.03 g/mol
LogP6.33
Rot. Bonds6

About 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol

2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948385) has the molecular formula C27H26ClFN2O3S and a molecular weight of 513.03 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
PubChem CID15948385
Molecular FormulaC27H26ClFN2O3S
Molecular Weight513.03 g/mol
Exact Mass512.13
IUPAC Name2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
SMILESCCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cccc(Cl)c3C)c(F)c2)c1
InChIInChI=1S/C27H26ClFN2O3S/c1-5-35(33,34)20-9-6-8-18(14-20)19-12-13-24(23(29)15-19)31-16-25(27(3,4)32)30-26(31)21-10-7-11-22(28)17(21)2/h6-16,32H,5H2,1-4H3
InChIKeyAWULWIOIKBGMGU-UHFFFAOYSA-N
XLogP6.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-852927
CID 49787490
Bms-779788
CID 59251511
2-[2-[2-(2-Chloro-6-fluorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822226
2-[2-[(2-Chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
CID 59251553
2-[1-[2-Chloro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]-2-[2-(2,6-dichlorophenyl)propan-2-yl]imidazol-4-yl]propan-2-ol
CID 49821981
2-[2-[1-(2,6-Dichlorophenyl)ethyl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822063
2-[2-[(2,6-Dichlorophenyl)methyl]-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822066
2-[2-[2-(2-Chlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822147
2-[2-[2-(2,6-Dichlorophenyl)propan-2-yl]-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822148
2-[2-[2-(2-Chloro-3-fluorophenyl)propan-2-yl]-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 49822225
2-(2-Chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-4-(trifluoromethyl)imidazole
CID 59251295
2-[2-(2,6-Dichloro-phenyl)-1-(3'-methanesulfonyl-biphenyl-4-yl)-1H-imidazol-4-yl]-propan-2-ol
CID 59251431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol (CID 15948385) is 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol is CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cccc(Cl)c3C)c(F)c2)c1.
What is the InChIKey of 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is AWULWIOIKBGMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3S/c1-5-35(33,34)20-9-6-8-18(14-20)19-12-13-24(23(29)15-19)31-16-25(27(3,4)32)30-26(31)21-10-7-11-22(28)17(21)2/h6-16,32H,5H2,1-4H3.
What are the key properties of 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?
2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 513.03 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).