Chemical ID: 7405970

COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(cc3)F
Chemical ID:
7405970
Name [?]:
2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C17H18FNO4S/c1-22-16-9-12-7-8-19(11-13(12)10-17(16)23-2)24(20,21)15-5-3-14(18)4-6-15/h3-6,9-10H,7-8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,20,22,19,23,14,13,4,7,11,5,6,21,18,3,8,24,12,16,17,2,9,15/E:(3,4)(5,6)(20,21)/CRV:24.6/rA:24cCOCCCCCCOCCNCCSOOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18FNO4S
All Atoms:42
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:6.30088
Area:514.733
Solvation:-6.56745
Coulombic:-24.5672
Bond Count [?]
All:26
Single:18
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:351.394
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.39
LogP (Chemaxon):2.57

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Experimental Annotations

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Descriptor Annotations

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