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Chemical ID: 5411587
Chemical ID:
5411587
Name [?]:
N-[3-chloro-2-(4-methylpiperazin-1-yl)-phenyl]-2-(8-quinolylsulfanyl)acetamide
SMILES [?]:
CN1CCN(CC1)c2c(cccc2Cl)NC(=O)CSc3cccc4c3nccc4
InChi [?]:
InChI=1/C22H23ClN4OS/c1-26-11-13-27(14-12-26)22-17(23)7-3-8-18(22)25-20(28)15-29-19-9-2-5-16-6-4-10-24-21(16)19/h2-10H,11-15H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,22,11,28,23,29,12,10,21,27,3,7,4,6,18,24,13,9,20,16,25,8,14,26,15,2,5,17,19/E:(11,12)(13,14)/rA:29nCNCCNCCCCCCCCClNCOCSCCCCCCNCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s9;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5299 |
Area: | 630.11 |
Solvation: | -4.22283 |
Coulombic: | -38.2648 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.963 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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