ChemDB: Chemical Search
Download
Chemical ID: 4262677
Chemical ID:
4262677
Name [?]:
4-bromo-N-(2-cyanophenyl)-benzenesulfonamide
SMILES [?]:
c1ccc(c(c1)C#N)NS(=O)(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C13H9BrN2O2S/c14-11-5-7-12(8-6-11)19(17,18)16-13-4-2-1-3-10(13)9-15/h1-8,16H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,17,14,18,7,5,16,13,4,19,8,9,11,12,10/E:(5,6)(7,8)(17,18)/CRV:19.6/rA:19nCCCCCCCNNSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.27767 |
Area: | 454.255 |
Solvation: | -2.07872 |
Coulombic: | -16.9809 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.193 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.21 |
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 |
---|