ChemDB: Chemical Search
Download
Chemical ID: 7074193
Chemical ID:
7074193
Name [?]:
4-(3-azepan-1-ylsulfonylphenyl)-N-[(2-fluorophenyl)methyleneamino]thiazol-2-amine
SMILES [?]:
c1ccc(c(c1)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4)F
InChi [?]:
InChI=1/C22H23FN4O2S2/c23-20-11-4-3-8-18(20)15-24-26-22-25-21(16-30-22)17-9-7-10-19(14-17)31(28,29)27-12-5-1-2-6-13-27/h3-4,7-11,14-16H,1-2,5-6,12-13H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:27,28,1,2,26,29,17,6,16,18,3,25,30,20,7,13,15,5,19,4,12,10,31,8,11,9,24,22,23,14,21/E:(1,2)(5,6)(12,13)(28,29)/CRV:31.6/rA:31nCCCCCCCNNCNCCSCCCCCCSOONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s17;d18;d15s19;s19;d21;d21;s21;s24;s25;s26;s27;s28;s24s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN4O2S2 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7659 |
Area: | 665.289 |
Solvation: | -3.86632 |
Coulombic: | -29.1808 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.65 |
LogP (Chemaxon): | 5.53 |
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 |
---|