Molecule

ID:21574

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅N₃O₂S
Molecular Mass
407.5285
Exact Mass
407.16674806
Charge
0
InChI
InChI=1S/C23H25N3O2S/c24-21-11-13-22(14-12-21)29(27,28)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18,24H2
InChIKey
UTMXYPSVCJDFAC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.663495
LogD (pH = 7.4)
3.5179944
Log P
3.5535357
Molar Refractivity
117.6552
Polarizability
45.934235
Polar Surface Area
66.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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