Chemical ID: 5168763

Cc1ccccc1OCCCC(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue