ChemDB: Chemical Search
Download
Chemical ID: 5989671
Chemical ID:
5989671
Name [?]:
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,4,6-trimethylphenyl)sulfonyl-piperidine
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)F)C
InChi [?]:
InChI=1/C22H24FN3O3S/c1-14-12-15(2)20(16(3)13-14)30(27,28)26-10-8-18(9-11-26)22-24-21(25-29-22)17-4-6-19(23)7-5-17/h4-7,12-13,18H,8-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,30,24,28,25,27,14,16,13,17,7,3,2,6,4,23,15,26,5,20,18,29,19,21,12,10,11,22,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(27,28)/CRV:30.6/rA:30nCCCCCCCCSOONCCCCCCNCNOCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8235 |
Area: | 618.571 |
Solvation: | -3.64078 |
Coulombic: | -23.8924 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 5.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|