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Oprea1_196664,STK078884,ZINC00880279,BAS 02811946, N-(5-chloro-2-metho

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摘 要:Oprea1_196664,STK078884,ZINC00880279,BAS 02811946, N-(5-chloro-2-methoxyphenyl)-N-[2-(3,,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide,Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C4=CC=CC=C4,InChI: InChI=1/C
[Synonyms]
Oprea1_196664
STK078884
ZINC00880279
BAS 02811946

[Structure]
Oprea1_196664,STK078884,ZINC00880279,BAS 02811946, N-(5-chloro-2-metho

[ Properties Computed from Structure]
Molecular Weight470.96842 [g/mol]
Molecular FormulaC24H23ClN2O4S
XLogP4.7
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass470.106706
MonoIsotopic Mass470.106706
Topological Polar Surface Area66.9
Heavy Atom Count32
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(5-chloro-2-methoxyphenyl)-N-[2-(3,
4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1/C24H23ClN2O4S/c1-31-23-12-11-20(25)15-22(23)27(32(29,
30)21-9-3-2-4-10-21)17-24(28)26-14-13-18-7-5-6-8-19(18)16-26/h2-12,15H,
13-14,16-17H2,1H3

 
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