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Chemical ID: 4451556
Chemical ID:
4451556
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H17ClF3NO4S/c1-26-16-7-11-5-6-23(10-12(11)8-17(16)27-2)28(24,25)13-3-4-15(19)14(9-13)18(20,21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,14,13,4,7,23,11,5,6,18,22,21,3,8,24,28,25,26,27,12,16,17,2,9,15/E:(20,21,22)(24,25)/CRV:28.6/rA:28cCOCCCCCCOCCNCCSOOCCCCCCCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClF3NO4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.72064 |
Area: | 577.249 |
Solvation: | -6.71058 |
Coulombic: | -38.6873 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.846 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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