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Chemical ID: 6214614
Chemical ID:
6214614
Name [?]:
2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1ccc(cc1C)S(=O)(=O)N2CCc3ccccc3C2
InChi [?]:
InChI=1/C17H19NO2S/c1-13-7-8-17(11-14(13)2)21(19,20)18-10-9-15-5-3-4-6-16(15)12-18/h3-8,11H,9-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,17,18,16,19,3,4,14,13,6,21,2,7,15,20,5,12,10,11,9/E:(19,20)/CRV:21.6/rA:21cCCCCCCCCSOONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.90344 |
Area: | 474.538 |
Solvation: | -1.96001 |
Coulombic: | -9.58367 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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