ChemDB: Chemical Search
Download
Chemical ID: 3998591
Chemical ID:
3998591
Name [?]:
1-(4-chloro-3-nitro-phenyl)sulfonyl-3-methyl-piperidine
SMILES [?]:
CC1CCCN(C1)S(=O)(=O)c2ccc(c(c2)N(=O)=O)Cl
InChi [?]:
InChI=1/C12H15ClN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-11(13)12(7-10)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,12,13,5,16,7,2,11,14,15,20,6,17,18,19,9,10,8/E:(16,17)(18,19)/CRV:15.5,20.6/rA:20cCCCCCNCSOOCCCCCCNOOCl/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;d17;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClN2O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 3.92583 |
Area: | 470.811 |
Solvation: | -7.84445 |
Coulombic: | -16.817 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 318.777 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.77 |
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 |
---|