ChemDB: Chemical Search
Download
Chemical ID: 4177607
Chemical ID:
4177607
Name [?]:
N-(2-cyanoethyl)-2-nitro-N-propyl-benzenesulfonamide
SMILES [?]:
CCCN(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15N3O4S/c1-2-9-14(10-5-8-13)20(18,19)12-7-4-3-6-11(12)15(16)17/h3-4,6-7H,2,5,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,6,16,13,7,3,5,17,12,8,4,18,19,20,10,11,9/E:(16,17)(18,19)/CRV:15.5,20.6/rA:20cCCCNCCCNSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;t7;s4;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N3O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.17508 |
Area: | 475.126 |
Solvation: | -9.70308 |
Coulombic: | -17.8155 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 297.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.31 |
LogP (Chemaxon): | 2.0 |
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 |
---|