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Chemical ID: 7386147
Chemical ID:
7386147
Name [?]:
6,7-dimethoxy-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC)C
InChi [?]:
InChI=1/C20H25NO4S/c1-13-8-14(2)20(15(3)9-13)26(22,23)21-7-6-16-10-18(24-4)19(25-5)11-17(16)12-21/h8-11H,6-7,12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,26,25,23,14,13,7,3,16,19,21,2,6,4,15,20,17,18,5,12,10,11,24,22,9/E:(2,3)(8,9)(14,15)(22,23)/CRV:26.6/rA:26cCCCCCCCCSOONCCCCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s17;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO4S |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.10317 |
Area: | 541.803 |
Solvation: | -5.4419 |
Coulombic: | -22.053 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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