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Chemical ID: 7462408
Chemical ID:
7462408
Name [?]:
N-[3-(3,5-dimethoxyphenyl)amino-1H-quinoxalin-2-ylidene]-4-fluoro-benzenesulfonamide
SMILES [?]:
COc1cc(cc(c1)OC)Nc2c(=NS(=O)(=O)c3ccc(cc3)F)[nH]c4ccccc4n2
InChi [?]:
InChI=1/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-13H,1-2H3,(H,24,25)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,29,28,30,27,20,22,19,23,4,6,8,21,5,3,7,18,31,26,12,13,24,11,32,25,14,16,17,2,9,15/E:(1,2)(7,8)(9,10)(11,12)(16,17)(28,29)(30,31)/CRV:32.6/rA:32nCOCCCCCCOCNCCNSOOCCCCCCFNCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;s12;w13;s14;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;s13;s25;s26;d27;s28;d29;d26s30;d12s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19FN4O4S |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6128 |
Area: | 652.425 |
Solvation: | -5.69788 |
Coulombic: | -54.8364 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 4.29 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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