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Chemical ID: 7407711
Chemical ID:
7407711
Name [?]:
2-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C18H17ClF3NO4S/c1-26-15-7-11-5-6-23(10-12(11)8-16(15)27-2)28(24,25)17-9-13(18(20,21)22)3-4-14(17)19/h3-4,7-9H,5-6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,21,22,14,13,4,7,19,11,5,6,20,23,3,8,18,25,24,26,27,28,12,16,17,2,9,15/E:(20,21,22)(24,25)/CRV:28.6/rA:28cCOCCCCCCOCCNCCSOOCCCCCCClCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s23;s20;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClF3NO4S |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.38349 |
Area: | 560.827 |
Solvation: | -6.63719 |
Coulombic: | -39.2241 |
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: | 3.78 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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