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Chemical ID: 7062955
Chemical ID:
7062955
Name [?]:
2-(p-tolylsulfonyl)-1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4
InChi [?]:
InChI=1/C21H20N2O2S/c1-16-6-8-19(9-7-16)26(24,25)23-15-12-17-4-2-3-5-20(17)21(23)18-10-13-22-14-11-18/h2-11,13-14,21H,12,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,3,7,4,6,22,26,13,23,25,12,2,14,21,5,19,20,24,11,9,10,8/E:(6,7)(8,9)(10,11)(13,14)(24,25)/CRV:26.6/rA:26cCCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O2S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.89719 |
Area: | 517.723 |
Solvation: | -3.04589 |
Coulombic: | -14.216 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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