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Chemical ID: 4429270
Chemical ID:
4429270
Name [?]:
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC
InChi [?]:
InChI=1/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,23,4,8,5,7,14,13,16,19,21,15,20,3,6,17,18,12,10,11,2,24,22,9/E:(4,5)(6,7)(20,21)/CRV:25.6/rA:25cCOCCCCCCSOONCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s17;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.62113 |
Area: | 543.854 |
Solvation: | -6.97523 |
Coulombic: | -28.0456 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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