General Information of the Compound
Compound ID
CP0385629
Compound Name
N-methyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
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Structure
Formula
C23H32N2O3S
Molecular Weight
416.587
Canonical SMILES
CC(C)c1ccccc1OCCN1CCC(CC1)N(C)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C23H32N2O3S/c1-19(2)22-11-7-8-12-23(22)28-18-17-25-15-13-20(14-16-25)24(3)29(26,27)21-9-5-4-6-10-21/h4-12,19-20H,13-18H2,1-3H3
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InChIKey
NHIJPUMRKSHLBI-UHFFFAOYSA-N
Physicochemical Property
logP
3.9739
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
49.85
Hydrogen Bond Donor Count
0
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: 127041244
ChEMBL ID
CHEMBL3747052
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 140 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 264 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 60 nM
   TI
   LI
   LO
   TS