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

C28H29ClN2O2S — CID 90378002

IUPAC2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCS(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H29ClN2O2S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)34(5)33/h6-18,32H,1-5H3
InChIKeyPGMWJSFNWARKMY-UHFFFAOYSA-N
MW493.07 g/mol
LogP6.48
Rot. Bonds6

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

2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 90378002) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID90378002
Molecular FormulaC28H29ClN2O2S
Molecular Weight493.07 g/mol
Exact Mass492.16
IUPAC Name2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCS(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H29ClN2O2S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)34(5)33/h6-18,32H,1-5H3
InChIKeyPGMWJSFNWARKMY-UHFFFAOYSA-N
XLogP6.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol (CID 90378002) is 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol is CS(=O)c1cccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)c1.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is PGMWJSFNWARKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)34(5)33/h6-18,32H,1-5H3.
What are the key properties of 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 493.07 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 90378002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).