General Information of the Compound
Compound ID
CP0424981
Compound Name
N-butyl-4-hydroxy-N-phenylbenzenesulfonamide
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Synonyms
BDBM50177754
CHEMBL203810
N-butyl-4-hydroxy-N-phenylbenzenesulfonamide
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Structure
Formula
C16H19NO3S
Molecular Weight
305.399
Canonical SMILES
CCCCN(c1ccccc1)S(=O)(=O)c1ccc(O)cc1
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InChI
InChI=1S/C16H19NO3S/c1-2-3-13-17(14-7-5-4-6-8-14)21(19,20)16-11-9-15(18)10-12-16/h4-12,18H,2-3,13H2,1H3
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InChIKey
PPNFXEDTKPJHLX-UHFFFAOYSA-N
Physicochemical Property
logP
3.3876
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 44407804
ChEMBL ID
CHEMBL203810
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 = 705 nM
   TI
   LI
   LO
   TS
2
IC50 = 317 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-butyl-4-hydroxy-N-phenylbenzenesulfonamide )
Drug Name N-butyl-4-hydroxy-N-phenylbenzenesulfonamide
Target(s)
Estrogen receptor (ESR)
Inhibitor