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Chemical ID: 7062960
Chemical ID:
7062960
Name [?]:
2-phenylsulfonyl-1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4
InChi [?]:
InChI=1/C20H18N2O2S/c23-25(24,18-7-2-1-3-8-18)22-15-12-16-6-4-5-9-19(16)20(22)17-10-13-21-14-11-17/h1-11,13-14,20H,12,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,16,14,3,5,17,21,25,12,22,24,11,13,20,4,18,19,23,10,8,9,7/E:(2,3)(7,8)(10,11)(13,14)(23,24)/CRV:25.6/rA:25cCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O2S |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.30445 |
Area: | 493.107 |
Solvation: | -3.02323 |
Coulombic: | -14.5185 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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