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Chemical ID: 5410398
Chemical ID:
5410398
Name [?]:
2-(4-chlorophenyl)sulfanyl-N-[2-(4-prop-2-ynylpiperazin-1-yl)phenyl]-acetamide
SMILES [?]:
C#CCN1CCN(CC1)c2ccccc2NC(=O)CSc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H22ClN3OS/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/h1,3-10H,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:t1;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: | C21H22ClN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2611 |
Area: | 644.817 |
Solvation: | -3.8593 |
Coulombic: | -35.6628 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.938 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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