Chemical ID: 4378989

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)Cc3cccc(c3)Br
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

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