2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

C26H25ClN2O3S — CID 59251553

IUPAC2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIInChI=1S/C26H25ClN2O3S/c1-26(2,30)24-17-29(25(28-24)16-20-7-4-5-10-23(20)27)21-13-11-18(12-14-21)19-8-6-9-22(15-19)33(3,31)32/h4-15,17,30H,16H2,1-3H3
InChIKeyMVEYCHUAHRZQOD-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.41
Rot. Bonds6

About 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol

2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251553) has the molecular formula C26H25ClN2O3S and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251553
Molecular FormulaC26H25ClN2O3S
Molecular Weight481.02 g/mol
Exact Mass480.13
IUPAC Name2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1
InChIInChI=1S/C26H25ClN2O3S/c1-26(2,30)24-17-29(25(28-24)16-20-7-4-5-10-23(20)27)21-13-11-18(12-14-21)19-8-6-9-22(15-19)33(3,31)32/h4-15,17,30H,16H2,1-3H3
InChIKeyMVEYCHUAHRZQOD-UHFFFAOYSA-N
XLogP5.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (CID 59251553) is 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is MVEYCHUAHRZQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3S/c1-26(2,30)24-17-29(25(28-24)16-20-7-4-5-10-23(20)27)21-13-11-18(12-14-21)19-8-6-9-22(15-19)33(3,31)32/h4-15,17,30H,16H2,1-3H3.
What are the key properties of 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 481.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).