Chemical ID: 7407711

COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3cc(ccc3Cl)C(F)(F)F
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

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Descriptor Annotations

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