General Information of the Compound
Compound ID
CP0183933
Compound Name
N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
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Structure
Formula
C14H20N2O5S
Molecular Weight
328.39
Canonical SMILES
CN(c1ccc(cc1OC1CCCCC1)[N+]([O-])=O)S(C)(=O)=O
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InChI
InChI=1S/C14H20N2O5S/c1-15(22(2,19)20)13-9-8-11(16(17)18)10-14(13)21-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
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InChIKey
XUTRIFOOWNFPBJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.7021
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
89.75
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 11522728
SID: 16624690
ChEMBL ID
CHEMBL204183
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000261 SK-BR-3 Homo sapiens (Human)  1
1
IC50 = 470 nM
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