Chemical ID: 7063017

c1ccc2c(c1)CCN(C2c3ccsc3)S(=O)(=O)c4ccc(cc4)Br
Chemical ID:
7063017
Name [?]:
2-(4-bromophenyl)sulfonyl-1-(3-thienyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc2c(c1)CCN(C2c3ccsc3)S(=O)(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C19H16BrNO2S2/c20-16-5-7-17(8-6-16)25(22,23)21-11-9-14-3-1-2-4-18(14)19(21)15-10-12-24-13-15/h1-8,10,12-13,19H,9,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,23,20,24,7,12,8,13,15,5,11,22,19,4,10,25,9,17,18,14,16/E:(5,6)(7,8)(22,23)/CRV:25.6/rA:25cCCCCCCCCNCCCCSCSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d11s14;s9;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16BrNO2S2
All Atoms:41
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.922
Area:532.874
Solvation:-2.3999
Coulombic:-10.6557
Bond Count [?]
All:28
Single:18
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:434.372
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.39
LogP (Chemaxon):5.24

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