General Information of the Compound
Compound ID
CP0393402
Compound Name
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(3-chloro-2-methylphenyl)acetamide
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Structure
Formula
C23H23ClN2O4S
Molecular Weight
458.967
Canonical SMILES
CCOc1ccc(cc1)N(CC(=O)Nc1cccc(Cl)c1C)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C23H23ClN2O4S/c1-3-30-19-14-12-18(13-15-19)26(31(28,29)20-8-5-4-6-9-20)16-23(27)25-22-11-7-10-21(24)17(22)2/h4-15H,3,16H2,1-2H3,(H,25,27)
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InChIKey
PHXLJXNTXCAAJH-UHFFFAOYSA-N
Physicochemical Property
logP
4.88112
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
75.71
Hydrogen Bond Donor Count
1
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: 1153909
ChEMBL ID
CHEMBL444879
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS