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Chemical ID: 7062979
Chemical ID:
7062979
Name [?]:
2-phenylsulfonyl-1-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4
InChi [?]:
InChI=1/C21H20N2O2S/c24-26(25,19-7-2-1-3-8-19)23-15-12-18-6-4-5-9-20(18)21(23)16-17-10-13-22-14-11-17/h1-11,13-14,21H,12,15-16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,16,14,3,5,17,22,26,12,23,25,11,20,21,13,4,18,19,24,10,8,9,7/E:(2,3)(7,8)(10,11)(13,14)(24,25)/CRV:26.6/rA:26cCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s19;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: | 9.68195 |
Area: | 500.19 |
Solvation: | -2.82281 |
Coulombic: | -14.6603 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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