4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

C20H20F3N3O2S — CID 158442557

IUPAC4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h4-10,12-13,24H,3,11H2,1-2H3
InChIKeyJIIYUZAGBDKELC-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.51
Rot. Bonds6

About 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 158442557) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID158442557
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1
InChIInChI=1S/C20H20F3N3O2S/c1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h4-10,12-13,24H,3,11H2,1-2H3
InChIKeyJIIYUZAGBDKELC-UHFFFAOYSA-N
XLogP4.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (CID 158442557) is 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is CCS(=O)(=O)c1ccc(NCc2ccccc2C(F)(F)F)c(-c2cn(C)cn2)c1.
What is the InChIKey of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is JIIYUZAGBDKELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-3-29(27,28)15-8-9-18(16(10-15)19-12-26(2)13-25-19)24-11-14-6-4-5-7-17(14)20(21,22)23/h4-10,12-13,24H,3,11H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 423.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 158442557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).