General Information of the Compound
Compound ID
CP0398639
Compound Name
N-(3-iodophenyl)-N-propan-2-ylnaphthalene-2-sulfonamide
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Structure
Formula
C19H18INO2S
Molecular Weight
451.329
Canonical SMILES
CC(C)N(c1cccc(I)c1)S(=O)(=O)c1ccc2ccccc2c1
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InChI
InChI=1S/C19H18INO2S/c1-14(2)21(18-9-5-8-17(20)13-18)24(22,23)19-11-10-15-6-3-4-7-16(15)12-19/h3-14H,1-2H3
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InChIKey
AVUIJNUTZMHLIA-UHFFFAOYSA-N
Physicochemical Property
logP
5.0481
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
37.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 49864601
ChEMBL ID
CHEMBL1222137
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: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 467 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1180 nM
   TI
   LI
   LO
   TS