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Chemical ID: 5513170
Chemical ID:
5513170
Name [?]:
2-[[4-allyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2cccc(c2)S(=O)(=O)N)COc3ccc(cc3)F
InChi [?]:
InChI=1/C20H20FN5O4S2/c1-2-10-26-18(12-30-16-8-6-14(21)7-9-16)24-25-20(26)31-13-19(27)23-15-4-3-5-17(11-15)32(22,28)29/h2-9,11H,1,10,12-13H2,(H,23,27)(H2,22,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,28,30,27,31,3,19,24,10,29,14,26,18,5,11,8,32,23,13,6,7,4,12,21,22,25,9,20/E:(6,7)(8,9)(28,29)/CRV:32.6/rA:32nCCCNCNNCSCCONCCCCCCSOONCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;d20;s20;s5;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20FN5O4S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8609 |
Area: | 701.031 |
Solvation: | -6.66491 |
Coulombic: | -59.7459 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.535 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.45 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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