General Information of the Compound
Compound ID
CP0314760
Compound Name
2-methylsulfonyl-N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
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Structure
Formula
C19H22F3NO5S2
Molecular Weight
465.515
Canonical SMILES
CC(C)N(c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1S(C)(=O)=O
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InChI
InChI=1S/C19H22F3NO5S2/c1-13(2)23(15-11-9-14(10-12-15)18(3,24)19(20,21)22)30(27,28)17-8-6-5-7-16(17)29(4,25)26/h5-13,24H,1-4H3
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InChIKey
UJYRFOYKBGFQSN-UHFFFAOYSA-N
Physicochemical Property
logP
3.4636
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
91.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 70692269
ChEMBL ID
CHEMBL2035409
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 = 548 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 652 nM