ChemDB: Chemical Search
Download
Chemical ID: 5966588
Chemical ID:
5966588
Name [?]:
3-(4-methoxyphenyl)sulfonyl-2-(p-tolyl)-7-thia-3-azabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
Cc1ccc(cc1)C2c3ccsc3CCN2S(=O)(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H21NO3S2/c1-15-3-5-16(6-4-15)21-19-12-14-26-20(19)11-13-22(21)27(23,24)18-9-7-17(25-2)8-10-18/h3-10,12,14,21H,11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,3,7,4,6,22,24,21,25,14,10,15,11,2,5,23,20,9,13,8,16,18,19,26,12,17/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:27.6/rA:27cCCCCCCCCCCCSCCCNSOOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d9s12;s13;s14;s8s15;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO3S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2915 |
Area: | 563.984 |
Solvation: | -3.80809 |
Coulombic: | -16.6281 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.528 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.21 |
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 |
---|