Chemical ID: 7462408

COc1cc(cc(c1)OC)Nc2c(=NS(=O)(=O)c3ccc(cc3)F)[nH]c4ccccc4n2
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

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Descriptor Annotations

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