General Information of the Compound
Compound ID
CP0572668
Compound Name
3-chloro-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide
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Structure
Formula
C16H17ClN2O3S
Molecular Weight
352.843
Canonical SMILES
CNS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Cl)c2)cc1
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InChI
InChI=1S/C16H17ClN2O3S/c1-18-23(21,22)15-7-5-12(6-8-15)9-10-19-16(20)13-3-2-4-14(17)11-13/h2-8,11,18H,9-10H2,1H3,(H,19,20)
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InChIKey
VSOKYCGTRHOKNE-UHFFFAOYSA-N
Physicochemical Property
logP
2.2206
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
75.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 145979706
ChEMBL ID
CHEMBL4281291
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: PT03356, NACHT, LRR and PYD domains-containing protein 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000188 J774A1 Mus musculus (Mouse)  1
1
IC50 = 13360 nM
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