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Oprea1_043004,Oprea1_793617,ZINC00882583,BAS 02827333, N-(5-chloro-2-m

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摘 要:Oprea1_043004,Oprea1_793617,ZINC00882583,BAS 02827333, N-(5-chloro-2-methylphenyl)-N-[2-(3,,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C,InChI: InChI=1/C19H21ClN
[Synonyms]
Oprea1_043004
Oprea1_793617
ZINC00882583
BAS 02827333

[Structure]
Oprea1_043004,Oprea1_793617,ZINC00882583,BAS 02827333, N-(5-chloro-2-m

[ Properties Computed from Structure]
Molecular Weight392.89964 [g/mol]
Molecular FormulaC19H21ClN2O3S
XLogP3.5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass392.096141
MonoIsotopic Mass392.096141
Topological Polar Surface Area57.7
Heavy Atom Count26
Formal Charge0
Complexity606
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-methylphenyl)-N-[2-(3,
4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)C
InChI: InChI=1/C19H21ClN2O3S/c1-14-7-8-17(20)11-18(14)22(26(2,
24)25)13-19(23)21-10-9-15-5-3-4-6-16(15)12-21/h3-8,11H,9-10,12-13H2,
1-2H3

 
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