General Information of the Compound
Compound ID
CP0429441
Compound Name
2,4-dibromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
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Structure
Formula
C9H10Br2N2O4S
Molecular Weight
402.064
Canonical SMILES
NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
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InChI
InChI=1S/C9H10Br2N2O4S/c10-6-4-7(11)8(18(12,16)17)3-5(6)9(15)13-1-2-14/h3-4,14H,1-2H2,(H,13,15)(H2,12,16,17)
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InChIKey
FASQQHIRLIBRPZ-UHFFFAOYSA-N
Physicochemical Property
logP
0.5811
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
109.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
18

"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: 126509027
ChEMBL ID
CHEMBL4168997
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: PT01011, Carbonic anhydrase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000131 HEK293-F Homo sapiens (Human)  1
1
Kd = 154 nM
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