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Chemical ID: 4102326
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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