Chemical ID: 6850563

Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C
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

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