Chemical ID: 4451556

COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(c(c3)C(F)(F)F)Cl
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

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Descriptor Annotations

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