General Information of the Compound
Compound ID
CP0386963
Compound Name
N-benzyl-3-methoxy-N-(4-pyridin-3-ylphenyl)benzenesulfonamide
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Structure
Formula
C25H22N2O3S
Molecular Weight
430.529
Canonical SMILES
COc1cccc(c1)S(=O)(=O)N(Cc1ccccc1)c1ccc(cc1)-c1cccnc1
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InChI
InChI=1S/C25H22N2O3S/c1-30-24-10-5-11-25(17-24)31(28,29)27(19-20-7-3-2-4-8-20)23-14-12-21(13-15-23)22-9-6-16-26-18-22/h2-18H,19H2,1H3
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InChIKey
XBQAQMRJFUTVHB-UHFFFAOYSA-N
Physicochemical Property
logP
5.1527
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
59.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 118714835
ChEMBL ID
CHEMBL3337674
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2001 nM
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