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Chemical ID: 6140220
Chemical ID:
6140220
Name [?]:
1-(2-bromo-4,5-dimethoxy-phenyl)sulfonyl-4-phenyl-piperazine
SMILES [?]:
COc1cc(c(cc1OC)Br)S(=O)(=O)N2CCN(CC2)c3ccccc3
InChi [?]:
InChI=1/C18H21BrN2O4S/c1-24-16-12-15(19)18(13-17(16)25-2)26(22,23)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:10,1,24,23,25,22,26,17,19,16,20,7,4,21,6,8,3,5,11,18,15,13,14,9,2,12/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:26.6/rA:26nCOCCCCCCOCBrSOONCCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;d12;d12;s12;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21BrN2O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.25906 |
Area: | 560.909 |
Solvation: | -5.76365 |
Coulombic: | -27.2431 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.28 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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