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Chemical ID: 6850563
Chemical ID:
6850563
Name [?]:
4-(4-chloro-3,5-dimethyl-phenoxy)-N-(6-methylsulfonylbenzothiazol-2-yl)-butanamide
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C
InChi [?]:
InChI=1/C20H21ClN2O4S2/c1-12-9-14(10-13(2)19(12)21)27-8-4-5-18(24)23-20-22-16-7-6-15(29(3,25)26)11-17(16)28-20/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,9,29,12,13,21,20,11,3,5,23,2,6,4,22,19,24,14,7,17,8,18,16,15,27,28,10,25,26/E:(1,2)(9,10)(12,13)(25,26)/CRV:29.6/rA:29nCCCCCCCClCOCCCCONCNCCCCCCSSOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;d14;s14;s16;d17;s18;s19;d20;s21;d22;d19s23;s17s24;s22;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN2O4S2 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9546 |
Area: | 682.933 |
Solvation: | -6.11876 |
Coulombic: | -34.2369 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 452.977 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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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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