ChemDB: Chemical Search
Download
Chemical ID: 4071679
Chemical ID:
4071679
Name [?]:
2-(3,4-dichlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C17H17Cl2NO4S/c1-23-16-7-11-5-6-20(10-12(11)8-17(16)24-2)25(21,22)13-3-4-14(18)15(19)9-13/h3-4,7-9H,5-6,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,19,20,14,13,4,7,23,11,5,6,18,21,22,3,8,25,24,12,16,17,2,9,15/E:(21,22)/CRV:25.6/rA:25cCOCCCCCCOCCNCCSOOCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17Cl2NO4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.51949 |
Area: | 570.88 |
Solvation: | -5.7525 |
Coulombic: | -21.6477 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.46 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|