General Information of the Compound
Compound ID
CP0421788
Compound Name
N-[2-[benzenesulfonyl(methyl)amino]phenyl]-N-methylbenzenesulfonamide
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Structure
Formula
C20H20N2O4S2
Molecular Weight
416.524
Canonical SMILES
CN(c1ccccc1N(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C20H20N2O4S2/c1-21(27(23,24)17-11-5-3-6-12-17)19-15-9-10-16-20(19)22(2)28(25,26)18-13-7-4-8-14-18/h3-16H,1-2H3
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InChIKey
NYSLDYMJIAEKCJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3368
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
74.76
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 1250946
ChEMBL ID
CHEMBL593033
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: PT02772, C5a anaphylatoxin chemotactic receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 > 60000 nM
   TI
   LI
   LO
   TS
2
IC50 > 60000 nM
   TI
   LI
   LO
   TS