4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile

C19H17N3O2S — CID 82561532

IUPAC4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cc2nccn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c1-25(23,24)18-8-6-15(7-9-18)12-19-21-10-11-22(19)14-17-4-2-16(13-20)3-5-17/h2-11H,12,14H2,1H3
InChIKeyLEAOEZOMDWGNGQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.80
Rot. Bonds5

About 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile

4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561532) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID82561532
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cc2nccn2Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17N3O2S/c1-25(23,24)18-8-6-15(7-9-18)12-19-21-10-11-22(19)14-17-4-2-16(13-20)3-5-17/h2-11H,12,14H2,1H3
InChIKeyLEAOEZOMDWGNGQ-UHFFFAOYSA-N
XLogP2.80
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile (CID 82561532) is 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile is CS(=O)(=O)c1ccc(Cc2nccn2Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is LEAOEZOMDWGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-25(23,24)18-8-6-15(7-9-18)12-19-21-10-11-22(19)14-17-4-2-16(13-20)3-5-17/h2-11H,12,14H2,1H3.
What are the key properties of 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methylsulfonylphenyl)methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).