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Chemical ID: 7062992
Chemical ID:
7062992
Name [?]:
1-(4-pyridylmethyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4)C
InChi [?]:
InChI=1/C24H26N2O2S/c1-17-14-18(2)24(19(3)15-17)29(27,28)26-13-10-21-6-4-5-7-22(21)23(26)16-20-8-11-25-12-9-20/h4-9,11-12,14-15,23H,10,13,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,29,17,18,16,19,24,28,14,25,27,13,7,3,22,2,6,4,23,15,20,21,5,26,12,10,11,9/E:(2,3)(8,9)(11,12)(14,15)(18,19)(27,28)/CRV:29.6/rA:29cCCCCCCCCSOONCCCCCCCCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O2S |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2904 |
Area: | 561.08 |
Solvation: | -2.73655 |
Coulombic: | -14.8461 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.27 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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