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Chemical ID: 7063021
Chemical ID:
7063021
Name [?]:
2-(4-methoxyphenyl)sulfonyl-1-(3-thienyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccsc4
InChi [?]:
InChI=1/C20H19NO3S2/c1-24-17-6-8-18(9-7-17)26(22,23)21-12-10-15-4-2-3-5-19(15)20(21)16-11-13-25-14-16/h2-9,11,13-14,20H,10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,16,19,4,8,5,7,14,23,13,24,26,15,22,3,6,20,21,12,10,11,2,25,9/E:(6,7)(8,9)(22,23)/CRV:26.6/rA:26cCOCCCCCCSOONCCCCCCCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s22;d23;s24;d22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3S2 |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.4482 |
Area: | 532.852 |
Solvation: | -3.87311 |
Coulombic: | -16.8954 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.502 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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