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Chemical ID: 4796661
Chemical ID:
4796661
Name [?]:
2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)C(N(CC2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4
InChi [?]:
InChI=1/C23H22FNO4S/c1-28-21-14-17-12-13-25(30(26,27)19-10-8-18(24)9-11-19)23(16-6-4-3-5-7-16)20(17)15-22(21)29-2/h3-11,14-15,23H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,28,27,29,26,30,20,22,19,23,14,13,4,7,25,5,21,18,6,3,8,11,24,12,16,17,2,9,15/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:30.6/rA:30cCOCCCCCCOCCNCCSOOCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;s11;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22FNO4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.5266 |
Area: | 573.245 |
Solvation: | -6.80453 |
Coulombic: | -26.4629 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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