General Information of the Compound
Compound ID
CP0462497
Compound Name
N-(2-bromophenyl)-N-ethyl-4-hydroxybenzenesulfonamide
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Structure
Formula
C14H14BrNO3S
Molecular Weight
356.241
Canonical SMILES
CCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)cc1
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InChI
InChI=1S/C14H14BrNO3S/c1-2-16(14-6-4-3-5-13(14)15)20(18,19)12-9-7-11(17)8-10-12/h3-10,17H,2H2,1H3
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InChIKey
YUJRJGALCKVVRD-UHFFFAOYSA-N
Physicochemical Property
logP
3.3699
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 44407657
ChEMBL ID
CHEMBL202248
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000622 HAECT-1 Homo sapiens (Human)  2
1
EC50 = 378 nM
   TI
   LI
   LO
   TS
2
IC50 = 90 nM
   TI
   LI
   LO
   TS