General Information of the Compound
Compound ID
CP0563611
Compound Name
N-[3-[benzyl(methyl)amino]propyl]-4-chlorobenzenesulfonamide
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Structure
Formula
C17H21ClN2O2S
Molecular Weight
352.887
Canonical SMILES
CN(CCCNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
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InChI
InChI=1S/C17H21ClN2O2S/c1-20(14-15-6-3-2-4-7-15)13-5-12-19-23(21,22)17-10-8-16(18)9-11-17/h2-4,6-11,19H,5,12-14H2,1H3
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InChIKey
PDUZVDHILNOQIA-UHFFFAOYSA-N
Physicochemical Property
logP
3.1404
Rotatable Bonds
8
Heavy Atom Count
23
Polar Areas
49.41
Hydrogen Bond Donor Count
1
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: 52149645
ChEMBL ID
CHEMBL4164330
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: PT03632, Sigma intracellular receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki = 200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki = 5.8 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS