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Chemical ID: 5693733
Chemical ID:
5693733
Name [?]:
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]-methanone
SMILES [?]:
Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)OC(F)(F)F
InChi [?]:
InChI=1/C20H21F3N2O4S/c1-14-3-8-18(13-15(14)2)30(27,28)25-11-9-24(10-12-25)19(26)16-4-6-17(7-5-16)29-20(21,22)23/h3-8,13H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,21,25,22,24,4,14,16,13,17,6,2,7,20,23,5,18,27,28,29,30,15,12,19,10,11,26,9/E:(4,5)(6,7)(9,10)(11,12)(21,22,23)(27,28)/CRV:30.6/rA:30nCCCCCCCCSOONCCNCCCOCCCCCCOCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21F3N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8354 |
Area: | 610.389 |
Solvation: | -3.42434 |
Coulombic: | -57.5602 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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