Chemical ID: 7062982

c1ccc2c(c1)CCN(C2Cc3ccncc3)S(=O)(=O)c4ccc(cc4)F
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

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Descriptor Annotations

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