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Chemical ID: 5989662
Chemical ID:
5989662
Name [?]:
4-(3-phenyl-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)c4ccccc4)C
InChi [?]:
InChI=1/C22H25N3O3S/c1-15-13-16(2)20(17(3)14-15)29(26,27)25-11-9-19(10-12-25)22-23-21(24-28-22)18-7-5-4-6-8-18/h4-8,13-14,19H,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,29,26,25,27,24,28,14,16,13,17,7,3,2,6,4,23,15,5,20,18,19,21,12,10,11,22,9/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(26,27)/CRV:29.6/rA:29nCCCCCCCCSOONCCCCCCNCNOCCCCCCC/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5733 |
Area: | 611.488 |
Solvation: | -2.71388 |
Coulombic: | -21.2294 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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