ChemDB: Chemical Search
Download
Chemical ID: 4753902
Chemical ID:
4753902
Name [?]:
4-methyl-N-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-5,7-dien-7-yl)phenyl]-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3cn4c(n3)SCC4
InChi [?]:
InChI=1/C18H17N3O2S2/c1-13-2-8-16(9-3-13)25(22,23)20-15-6-4-14(5-7-15)17-12-21-10-11-24-18(21)19-17/h2-9,12,20H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,14,16,13,17,4,6,25,24,19,2,15,12,5,18,21,22,11,20,9,10,23,8/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:25nCCCCCCCSOONCCCCCCCCNCNSCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s14;d15;d12s16;s15;d18;s19;s20;s18d21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0445 |
Area: | 559.372 |
Solvation: | -2.93978 |
Coulombic: | -25.5757 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 371.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.25 |
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 |
---|