2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole

C21H24N2O2S — CID 66773708

IUPAC2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H24N2O2S/c1-15-6-5-7-20(16(15)2)17(3)21-22-12-13-23(21)14-18-8-10-19(11-9-18)26(4,24)25/h5-13,17H,14H2,1-4H3/t17-/m0/s1
InChIKeyHQUKZPSOUZYBFL-KRWDZBQOSA-N
MW368.50 g/mol
LogP4.10
Rot. Bonds5

About 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole

2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole (PubChem CID 66773708) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole.

Molecular Properties

Compound Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole
PubChem CID66773708
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole
SMILESCc1cccc([C@H](C)c2nccn2Cc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H24N2O2S/c1-15-6-5-7-20(16(15)2)17(3)21-22-12-13-23(21)14-18-8-10-19(11-9-18)26(4,24)25/h5-13,17H,14H2,1-4H3/t17-/m0/s1
InChIKeyHQUKZPSOUZYBFL-KRWDZBQOSA-N
XLogP4.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The IUPAC name of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole (CID 66773708) is 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole.
What is the SMILES notation for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The canonical SMILES for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole is Cc1cccc([C@H](C)c2nccn2Cc2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole?
The InChIKey is HQUKZPSOUZYBFL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-15-6-5-7-20(16(15)2)17(3)21-22-12-13-23(21)14-18-8-10-19(11-9-18)26(4,24)25/h5-13,17H,14H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole?
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole has a molecular weight of 368.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole is sourced from PubChem (CID 66773708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).