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Chemical ID: 4378989
Chemical ID:
4378989
Name [?]:
1-[(3-bromophenyl)methyl]-4-(p-tolylsulfonyl)piperazine
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)Cc3cccc(c3)Br
InChi [?]:
InChI=1/C18H21BrN2O2S/c1-15-5-7-18(8-6-15)24(22,23)21-11-9-20(10-12-21)14-16-3-2-4-17(19)13-16/h2-8,13H,9-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,3,7,4,6,13,15,12,16,23,17,2,18,22,5,24,14,11,9,10,8/E:(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:24.6/rA:24nCCCCCCCSOONCCNCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21BrN2O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5876 |
Area: | 558.601 |
Solvation: | -2.37738 |
Coulombic: | -14.7042 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.342 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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