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

C27H27ClN2O3S — CID 59251361

IUPAC2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(CCc2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN2O3S/c1-27(2,31)25-18-30(26(29-25)16-13-20-7-4-5-10-24(20)28)22-14-11-19(12-15-22)21-8-6-9-23(17-21)34(3,32)33/h4-12,14-15,17-18,31H,13,16H2,1-3H3
InChIKeyANDGZUAWOZFKSZ-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.61
Rot. Bonds7

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

2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251361) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251361
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Name2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(CCc2ccccc2Cl)n1
InChIInChI=1S/C27H27ClN2O3S/c1-27(2,31)25-18-30(26(29-25)16-13-20-7-4-5-10-24(20)28)22-14-11-19(12-15-22)21-8-6-9-23(17-21)34(3,32)33/h4-12,14-15,17-18,31H,13,16H2,1-3H3
InChIKeyANDGZUAWOZFKSZ-UHFFFAOYSA-N
XLogP5.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol (CID 59251361) is 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)ethyl]-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(CCc2ccccc2Cl)n1.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is ANDGZUAWOZFKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-27(2,31)25-18-30(26(29-25)16-13-20-7-4-5-10-24(20)28)22-14-11-19(12-15-22)21-8-6-9-23(17-21)34(3,32)33/h4-12,14-15,17-18,31H,13,16H2,1-3H3.
What are the key properties of 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 495.04 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)ethyl]-1-[4-(3-methylsulfonylphenyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).