Chemical ID: 7063021

COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccsc4
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

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