General Information of the Compound
Compound ID
CP0416528
Compound Name
2-nitro-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
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Structure
Formula
C18H19F3N2O5S
Molecular Weight
432.42
Canonical SMILES
CC(C)N(c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1[N+]([O-])=O
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InChI
InChI=1S/C18H19F3N2O5S/c1-12(2)22(29(27,28)16-7-5-4-6-15(16)23(25)26)14-10-8-13(9-11-14)17(3,24)18(19,20)21/h4-12,24H,1-3H3
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InChIKey
RVSMHOADONLESA-UHFFFAOYSA-N
Physicochemical Property
logP
3.9683
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
100.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 70683818
ChEMBL ID
CHEMBL2035407
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 8 nM
   TI
   LI
   LO
   TS
2
IC50 = 103 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.3 nM