Chemical ID: 6140342

c1ccc2c(c1)CC(N(C2)S(=O)(=O)c3cccs3)C(=O)N4CCCCCC4
Chemical ID:
6140342
Name [?]:
azepan-1-yl-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-methanone
SMILES [?]:
c1ccc2c(c1)CC(N(C2)S(=O)(=O)c3cccs3)C(=O)N4CCCCCC4
InChi [?]:
InChI=1/C20H24N2O3S2/c23-20(21-11-5-1-2-6-12-21)18-14-16-8-3-4-9-17(16)15-22(18)27(24,25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2
InChi Info:
AuxInfo=1/0/N:24,25,1,2,23,26,16,6,3,15,22,27,17,7,10,5,4,8,14,19,21,9,20,12,13,18,11/E:(1,2)(5,6)(11,12)(24,25)/CRV:27.6/rA:27cCCCCCCCCNCSOOCCCCSCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;d11;s11;d14;s15;d16;s14s17;s8;d19;s19;s21;s22;s23;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24N2O3S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.4341
Area:551.647
Solvation:-3.35711
Coulombic:-25.7306
Bond Count [?]
All:30
Single:22
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.548
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.37
LogP (Chemaxon):3.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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