Chemical ID: 5412796

C=CCN1CCN(CC1)c2ccccc2NC(=O)CSc3ccc(cc3)Cl
Chemical ID:
5412796
Name [?]:
N-[2-(4-allylpiperazin-1-yl)phenyl]-2-(4-chlorophenyl)sulfanyl-acetamide
SMILES [?]:
C=CCN1CCN(CC1)c2ccccc2NC(=O)CSc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H24ClN3OS/c1-2-11-24-12-14-25(15-13-24)20-6-4-3-5-19(20)23-21(26)16-27-18-9-7-17(22)8-10-18/h2-10H,1,11-16H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,13,12,14,11,23,25,22,26,3,5,9,6,8,19,24,21,15,10,17,27,16,4,7,18,20/E:(7,8)(9,10)(12,13)(14,15)/rA:27nCCCNCCNCCCCCCCCNCOCSCCCCCCCl/rB:d1;s2;s3;s4;s5;s6;s7;s4s8;s7;s10;d11;s12;d13;d10s14;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24ClN3OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.6535
Area:643.216
Solvation:-3.42685
Coulombic:-35.2838
Bond Count [?]
All:29
Single:21
Double:8
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:401.954
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.33
LogP (Chemaxon):4.79

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