General Information of the Compound
Compound ID
CP0482182
Compound Name
2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
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Structure
Formula
C18H22ClN3O3S
Molecular Weight
395.912
Canonical SMILES
CCCCNC(=O)c1cc(c(Cl)cc1NCc1ccccc1)S(N)(=O)=O
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InChI
InChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
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InChIKey
CFAJZNAOOOFZDC-UHFFFAOYSA-N
Physicochemical Property
logP
3.1294
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
101.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 126507891
ChEMBL ID
CHEMBL4163518
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 = 40 nM
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