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Chemical ID: 5168763
Chemical ID:
5168763
Name [?]:
4-(2-methylphenoxy)-N-(6-methylsulfonylbenzothiazol-2-yl)-butanamide
SMILES [?]:
Cc1ccccc1OCCCC(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C
InChi [?]:
InChI=1/C19H20N2O4S2/c1-13-6-3-4-7-16(13)25-11-5-8-18(22)21-19-20-15-10-9-14(27(2,23)24)12-17(15)26-19/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,27,4,5,10,3,6,11,19,18,9,21,2,20,17,7,22,12,15,16,14,13,25,26,8,23,24/E:(23,24)/CRV:27.6/rA:27nCCCCCCCOCCCCONCNCCCCCCSSOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;d24;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.68165 |
Area: | 631.827 |
Solvation: | -6.11403 |
Coulombic: | -34.3344 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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