Chemical ID: 7063027

Cc1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2c4ccsc4
Chemical ID:
7063027
Name [?]:
2-(m-tolylsulfonyl)-1-(3-thienyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cccc(c1)S(=O)(=O)N2CCc3ccccc3C2c4ccsc4
InChi [?]:
InChI=1/C20H19NO2S2/c1-15-5-4-7-18(13-15)25(22,23)21-11-9-16-6-2-3-8-19(16)20(21)17-10-12-24-14-17/h2-8,10,12-14,20H,9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,4,3,15,5,18,13,22,12,23,7,25,2,14,21,6,19,20,11,9,10,24,8/E:(22,23)/CRV:25.6/rA:25cCCCCCCCSOONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s20;s21;d22;s23;d21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19NO2S2
All Atoms:44
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.4878
Area:518.1
Solvation:-2.46467
Coulombic:-10.8835
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:369.502
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.03
LogP (Chemaxon):4.91

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