General Information of the Compound
Compound ID
CP0530775
Compound Name
N-(4-nitro-2-propoxyphenyl)methanesulfonamide
    Show/Hide
Synonyms
880145-98-2
AKOS015965877
BDBM50182536
CHEMBL204184
CTK6E5797
N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide
N-(2-n-propyloxy-4-nitrophenyl)methanesulfonamide
N-(4-nitro-2-propoxyphenyl)methanesulfonamide
SCHEMBL3301465
    Show/Hide
Structure
Formula
C10H14N2O5S
Molecular Weight
274.298
Canonical SMILES
CCCOc1cc(ccc1NS(C)(=O)=O)[N+]([O-])=O
    Show/Hide
InChI
InChI=1S/C10H14N2O5S/c1-3-6-17-10-7-8(12(13)14)4-5-9(10)11-18(2,15)16/h4-5,7,11H,3,6H2,1-2H3
    Show/Hide
InChIKey
GUPXOWXEFMIHHE-UHFFFAOYSA-N
Physicochemical Property
logP
1.7551
Rotatable Bonds
6
Heavy Atom Count
18
Polar Areas
98.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11680642
SID: 16784733
ChEMBL ID
CHEMBL204184
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: PT01255, Aromatase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2510 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide )
Drug Name N-(2-Propyloxy-4-nitrophenyl)methanesulfonamide
Target(s)
Aromatase (CYP19A1)
 Target Info 
Inhibitor