ChemDB: Chemical Search
Download
Chemical ID: 4549180
Chemical ID:
4549180
Name [?]:
2-(4-chlorophenyl)sulfanyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-acetamide
SMILES [?]:
CCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H24ClN3O2S/c1-2-21(27)25-13-11-24(12-14-25)18-7-5-17(6-8-18)23-20(26)15-28-19-9-3-16(22)4-10-19/h3-10H,2,11-15H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,26,13,15,12,16,23,27,7,9,6,10,20,25,14,11,22,18,3,28,17,8,5,19,4,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCCCONCCNCCCCCCCCNCOCSCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6619 |
Area: | 657.389 |
Solvation: | -4.7728 |
Coulombic: | -42.6134 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.953 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.75 |
LogP (Chemaxon): | 3.98 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|