Chemical ID: 5618675

COc1c(nccn1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)NC(=O)C(F)(F)F
Chemical ID:
5618675
Name [?]:
N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-4-(2,2,2-trifluoroacetyl)amino-benzamide
SMILES [?]:
COc1c(nccn1)NS(=O)(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C20H16F3N5O5S/c1-33-18-16(24-10-11-25-18)28-34(31,32)15-8-6-13(7-9-15)26-17(29)12-2-4-14(5-3-12)27-19(30)20(21,22)23/h2-11H,1H3,(H,24,28)(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,23,27,24,26,15,17,14,18,6,7,22,16,25,13,4,20,3,29,31,32,33,34,5,8,19,28,9,21,30,11,12,2,10/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)(31,32)/CRV:34.6/rA:34nCOCCNCCNNSOOCCCCCCNCOCCCCCCNCOCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s4;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;d29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16F3N5O5S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.1539
Area:674.377
Solvation:-5.70554
Coulombic:-95.0706
Bond Count [?]
All:36
Single:23
Double:13
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:495.433
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:2.99
LogP (Chemaxon):2.62

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