2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol

C27H26ClFN2O3S — CID 15948614

About 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol

2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948614) has the molecular formula C27H26ClFN2O3S and a molecular weight of 513.03 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
• PubChem CID: 15948614
• Molecular Formula: C27H26ClFN2O3S
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.13
• IUPAC Name: 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol
• SMILES: CCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(C)cccc3Cl)c(F)c2)c1
• InChI: InChI=1S/C27H26ClFN2O3S/c1-5-35(33,34)20-10-7-9-18(14-20)19-12-13-23(22(29)15-19)31-16-24(27(3,4)32)30-26(31)25-17(2)8-6-11-21(25)28/h6-16,32H,5H2,1-4H3
• InChIKey: PJROSOKZPHMSHP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?

The IUPAC name of 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol (CID 15948614) is 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol.

What is the SMILES notation for 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?

The canonical SMILES for 2-[2-(2-chloro-6-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-c3c(C)cccc3Cl)c(F)c2)c1.

What is the InChIKey of 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?

The InChIKey is PJROSOKZPHMSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3S/c1-5-35(33,34)20-10-7-9-18(14-20)19-12-13-23(22(29)15-19)31-16-24(27(3,4)32)30-26(31)25-17(2)8-6-11-21(25)28/h6-16,32H,5H2,1-4H3.

What are the key properties of 2-[2-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol?

2-[2-(2-chloro-6-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-(2-chloro-6-methylphenyl)-1-[4-(3-ethylsulfonylphenyl)-2-fluorophenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).