ChemDB: Chemical Search
Download
Chemical ID: 4120727
Chemical ID:
4120727
Name [?]:
5-methylsulfonyl-2-(1-piperidyl)aniline
SMILES [?]:
CS(=O)(=O)c1ccc(c(c1)N)N2CCCCC2
InChi [?]:
InChI=1/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,6,7,13,17,10,5,9,8,11,12,3,4,2/E:(3,4)(7,8)(15,16)/CRV:17.6/rA:17nCSOOCCCCCCNNCCCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N2O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.55993 |
Area: | 423.472 |
Solvation: | -3.02687 |
Coulombic: | -24.8167 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.35 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.02 |
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 |
---|