Chemical ID: 6854367

COc1cc(nc(n1)OC)[N-]S(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4cccnc4
Chemical ID:
6854367
Name [?]:
(2,6-dimethoxypyrimidin-4-yl)-[4-[4-(3-pyridyl)thiazol-2-yl]aminophenyl]sulfonyl-azanide
SMILES [?]:
COc1cc(nc(n1)OC)[N-]S(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4cccnc4
InChi [?]:
InChI=1/C20H17N6O4S2/c1-29-18-10-17(24-19(25-18)30-2)26-32(27,28)15-7-5-14(6-8-15)22-20-23-16(12-31-20)13-4-3-9-21-11-13/h3-12H,1-2H3,(H-,22,23,24,25,26)/q-1
InChi Info:
AuxInfo=1/2/N:1,10,29,28,17,19,16,20,30,4,32,25,27,18,15,24,5,3,7,22,31,21,23,6,8,11,13,14,2,9,26,12/E:(5,6)(7,8)(27,28)/CRV:26-1,32.6/rA:32nCOCCCNCNOCN-SOOCCCCCCNCNCCSCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17N6O4S2-
All Atoms:49
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:-20.546
Area:686.225
Solvation:-37.7016
Coulombic:-25.2598
Bond Count [?]
All:35
Single:22
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:469.519
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.07
LogP (Chemaxon):1.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue