General Information of the Compound
Compound ID
CP0486027
Compound Name
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylthiophene-2-sulfonamide
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Structure
Formula
C14H11F6NO3S2
Molecular Weight
419.368
Canonical SMILES
CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccs1
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InChI
InChI=1S/C14H11F6NO3S2/c1-21(26(23,24)11-3-2-8-25-11)10-6-4-9(5-7-10)12(22,13(15,16)17)14(18,19)20/h2-8,22H,1H3
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InChIKey
KHKGRAJSFGJEPY-UHFFFAOYSA-N
Physicochemical Property
logP
3.8854
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9953856
SID: 14929342
ChEMBL ID
CHEMBL206192
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 600 nM
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