Chemical ID: 5989601

Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Br)C
Chemical ID:
5989601
Name [?]:
4-[3-(4-bromophenyl)-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)Br)C
InChi [?]:
InChI=1/C22H24BrN3O3S/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:30nCCCCCCCCSOONCCCCCCNCNOCCCCCCBrC/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:C22H24BrN3O3S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.37
Area:642.778
Solvation:-2.69946
Coulombic:-20.8884
Bond Count [?]
All:33
Single:23
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:490.414
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.18
LogP (Chemaxon):5.65

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Descriptor Annotations

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