Chemical ID: 4102326

COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(cc3)Oc4ccccc4
Chemical ID:
4102326
Name [?]:
6,7-dimethoxy-2-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(cc3)Oc4ccccc4
InChi [?]:
InChI=1/C23H23NO5S/c1-27-22-14-17-12-13-24(16-18(17)15-23(22)28-2)30(25,26)21-10-8-20(9-11-21)29-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,28,27,29,26,30,20,22,19,23,14,13,4,7,11,5,6,25,21,18,3,8,12,16,17,2,9,24,15/E:(4,5)(6,7)(8,9)(10,11)(25,26)/CRV:30.6/rA:30cCOCCCCCCOCCNCCSOOCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23NO5S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.00946
Area:623.848
Solvation:-6.58673
Coulombic:-30.0474
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:425.498
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.71
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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