General Information of the Compound
Compound ID
CP0848992
Compound Name
N-(4-chloro-2-(pyridine-4-carbonyl)phenyl)-4-(trifluoromethyl)benzenesulfonamide
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Structure
Formula
C19H12ClF3N2O3S
Molecular Weight
440.83
Canonical SMILES
O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
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InChI
InChI=1S/C19H12ClF3N2O3S/c20-14-3-6-17(16(11-14)18(26)12-7-9-24-10-8-12)25-29(27,28)15-4-1-13(2-5-15)19(21,22)23/h1-11,25H
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InChIKey
VCIPMBGBHIKDLX-UHFFFAOYSA-N
Physicochemical Property
logP
4.7856
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 10388551
SID: 15404126
ChEMBL ID
CHEMBL3716303
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: PT03549, C-C chemokine receptor type 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000116 MOLT-4 Homo sapiens (Human)  2
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS