ChemDB: Chemical Search
Download
Chemical ID: 5576379
Chemical ID:
5576379
Name [?]:
2-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2cccc(c2)S(=O)(=O)N)C3CCCCC3
InChi [?]:
InChI=1/C19H25N5O3S2/c1-2-11-24-18(14-7-4-3-5-8-14)22-23-19(24)28-13-17(25)21-15-9-6-10-16(12-15)29(20,26)27/h2,6,9-10,12,14H,1,3-5,7-8,11,13H2,(H,21,25)(H2,20,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,16,25,29,15,17,3,19,10,24,14,18,11,5,8,23,13,6,7,4,12,21,22,9,20/E:(4,5)(7,8)(26,27)/CRV:29.6/rA:29nCCCNCNNCSCCONCCCCCCSOONCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;d20;s20;s5;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N5O3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5594 |
Area: | 663.229 |
Solvation: | -4.02136 |
Coulombic: | -49.3583 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.566 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.54 |
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 |
---|