Chemical ID: 7062958

c1ccc2c(c1)CCN(C2c3ccncc3)S(=O)(=O)c4ccc(cc4)Br
Chemical ID:
7062958
Name [?]:
2-(4-bromophenyl)sulfonyl-1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
c1ccc2c(c1)CCN(C2c3ccncc3)S(=O)(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H17BrN2O2S/c21-17-5-7-18(8-6-17)26(24,25)23-14-11-15-3-1-2-4-19(15)20(23)16-9-12-22-13-10-16/h1-10,12-13,20H,11,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,22,24,21,25,12,16,7,13,15,8,5,11,23,20,4,10,26,14,9,18,19,17/E:(5,6)(7,8)(9,10)(12,13)(24,25)/CRV:26.6/rA:26cCCCCCCCCNCCCCNCCSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d14;d11s15;s9;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17BrN2O2S
All Atoms:43
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:10.0166
Area:522.206
Solvation:-3.03858
Coulombic:-14.0363
Bond Count [?]
All:29
Single:18
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:429.331
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.79
LogP (Chemaxon):4.26

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