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Chemical ID: 5131215
Chemical ID:
5131215
Name [?]:
1-(2-bromo-4,5-dimethyl-phenyl)sulfonyl-4-methyl-piperazine
SMILES [?]:
Cc1cc(c(cc1C)Br)S(=O)(=O)N2CCN(CC2)C
InChi [?]:
InChI=1/C13H19BrN2O2S/c1-10-8-12(14)13(9-11(10)2)19(17,18)16-6-4-15(3)5-7-16/h8-9H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:8,1,19,15,17,14,18,6,3,7,2,5,4,9,16,13,11,12,10/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19nCCCCCCCCBrSOONCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s4;d10;d10;s10;s13;s14;s15;s16;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19BrN2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32564 |
Area: | 452.386 |
Solvation: | -1.98402 |
Coulombic: | -12.6051 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 347.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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