ChemDB: Chemical Search
Download
Chemical ID: 5368965
Chemical ID:
5368965
Name [?]:
N-[4-(4-propanoylpiperazin-1-yl)phenyl]-2-(p-tolylsulfonyl)acetamide
SMILES [?]:
CCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CS(=O)(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C22H27N3O4S/c1-3-22(27)25-14-12-24(13-15-25)19-8-6-18(7-9-19)23-21(26)16-30(28,29)20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,28,13,15,12,16,25,29,7,9,6,10,20,27,14,11,24,18,3,17,8,5,19,4,22,23,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(28,29)/CRV:30.6/rA:30nCCCONCCNCCCCCCCCNCOCSOOCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89447 |
Area: | 662.538 |
Solvation: | -6.66897 |
Coulombic: | -43.1421 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.74 |
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 |
---|