ChemDB: Chemical Search
Download
Chemical ID: 6149888
Chemical ID:
6149888
Name [?]:
2-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
SMILES [?]:
CCN1CCN(CC1)S(=O)(=O)c2ccccc2C#N
InChi [?]:
InChI=1/C13H17N3O2S/c1-2-15-7-9-16(10-8-15)19(17,18)13-6-4-3-5-12(13)11-14/h3-6H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,4,8,5,7,18,17,12,19,3,6,10,11,9/E:(7,8)(9,10)(17,18)/CRV:19.6/rA:19nCCNCCNCCSOOCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20223 |
Area: | 432.575 |
Solvation: | -2.61214 |
Coulombic: | -15.6684 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.359 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.9 |
LogP (Chemaxon): | 1.13 |
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 |
---|