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Chemical ID: 5297986
Chemical ID:
5297986
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N)COc3ccccc3
InChi [?]:
InChI=1/C20H21N5O4S2/c1-2-12-25-18(13-29-16-6-4-3-5-7-16)23-24-20(25)30-14-19(26)22-15-8-10-17(11-9-15)31(21,27)28/h2-11H,1,12-14H2,(H,22,26)(H2,21,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,27,31,15,19,16,18,3,24,10,14,26,17,5,11,8,23,13,6,7,4,12,21,22,25,9,20/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:31.6/rA:31nCCCNCNNCSCCONCCCCCCSOONCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;d20;s20;s5;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O4S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5763 |
Area: | 692.32 |
Solvation: | -5.73166 |
Coulombic: | -57.1832 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 459.544 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 2.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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