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Chemical ID: 5618675
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
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Experimental Annotations
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Descriptor Annotations
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