General Information of the Compound
Compound ID
CP0935585
Compound Name
N-(4-chloro-2-(piperazine-1-carbonyl)phenyl)-4-methoxybenzenesulfonamide
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Structure
Formula
C18H20ClN3O4S
Molecular Weight
409.895
Canonical SMILES
COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)N2CCNCC2)cc1
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InChI
InChI=1S/C18H20ClN3O4S/c1-26-14-3-5-15(6-4-14)27(24,25)21-17-7-2-13(19)12-16(17)18(23)22-10-8-20-9-11-22/h2-7,12,20-21H,8-11H2,1H3
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InChIKey
GFBJKVLEIFULKS-UHFFFAOYSA-N
Physicochemical Property
logP
2.1948
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 59788586
ChEMBL ID
CHEMBL3718988
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)  1
1
IC50 > 1000 nM
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