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Chemical ID: 7062982
Chemical ID:
7062982
Name [?]:
2-(4-fluorophenyl)sulfonyl-1-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc2c(c1)CCN(C2Cc3ccncc3)S(=O)(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H19FN2O2S/c22-18-5-7-19(8-6-18)27(25,26)24-14-11-17-3-1-2-4-20(17)21(24)15-16-9-12-23-13-10-16/h1-10,12-13,21H,11,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,23,25,22,26,13,17,7,14,16,8,11,12,5,24,21,4,10,27,15,9,19,20,18/E:(5,6)(7,8)(9,10)(12,13)(25,26)/CRV:27.6/rA:27cCCCCCCCCNCCCCCNCCSOOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;s12;d13;s14;d15;d12s16;s9;d18;d18;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN2O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.35461 |
Area: | 527.215 |
Solvation: | -3.82576 |
Coulombic: | -17.3555 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.452 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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