5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile

C19H17N3O3S — CID 167474232

IUPAC5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(COc2ccc(-c3cnc[nH]3)cc2)c(C#N)c1
InChIInChI=1S/C19H17N3O3S/c1-2-26(23,24)18-8-5-15(16(9-18)10-20)12-25-17-6-3-14(4-7-17)19-11-21-13-22-19/h3-9,11,13H,2,12H2,1H3,(H,21,22)
InChIKeyDUULIYZUPDBTKP-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.32
Rot. Bonds6

About 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile

5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile (PubChem CID 167474232) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
PubChem CID167474232
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(COc2ccc(-c3cnc[nH]3)cc2)c(C#N)c1
InChIInChI=1S/C19H17N3O3S/c1-2-26(23,24)18-8-5-15(16(9-18)10-20)12-25-17-6-3-14(4-7-17)19-11-21-13-22-19/h3-9,11,13H,2,12H2,1H3,(H,21,22)
InChIKeyDUULIYZUPDBTKP-UHFFFAOYSA-N
XLogP3.32
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile (CID 167474232) is 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile is CCS(=O)(=O)c1ccc(COc2ccc(-c3cnc[nH]3)cc2)c(C#N)c1.
What is the InChIKey of 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The InChIKey is DUULIYZUPDBTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-2-26(23,24)18-8-5-15(16(9-18)10-20)12-25-17-6-3-14(4-7-17)19-11-21-13-22-19/h3-9,11,13H,2,12H2,1H3,(H,21,22).
What are the key properties of 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile has a molecular weight of 367.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 167474232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).