ChemDB: Chemical Search
Download
Chemical ID: 3880685
Chemical ID:
3880685
Name [?]:
2-ethyl-1-[4-(1-piperidylsulfonyl)phenyl]sulfonyl-piperidine
SMILES [?]:
CCC1CCCCN1S(=O)(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
InChi [?]:
InChI=1/C18H28N2O4S2/c1-2-16-8-4-7-15-20(16)26(23,24)18-11-9-17(10-12-18)25(21,22)19-13-5-3-6-14-19/h9-12,16H,2-8,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,24,5,23,25,6,4,14,16,13,17,22,26,7,3,15,12,21,8,19,20,10,11,18,9/E:(5,6)(9,10)(11,12)(13,14)(21,22)(23,24)/CRV:25.6,26.6/rA:26cCCCCCCCNSOOCCCCCCSOONCCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N2O4S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2976 |
Area: | 570.156 |
Solvation: | -2.95627 |
Coulombic: | -15.2426 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.558 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.62 |
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 |
---|