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Oprea1_166635,Oprea1_173636,ZINC00880081,BAS 02810297, N-(5-chloro-2-m

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摘 要:Oprea1_166635,Oprea1_173636,ZINC00880081,BAS 02810297, N-(5-chloro-2-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl],methanesulfonamide,Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C,InChI: InChI=1/C20H24ClN3O4
[Synonyms]
Oprea1_166635
Oprea1_173636
ZINC00880081
BAS 02810297

[Structure]
Oprea1_166635,Oprea1_173636,ZINC00880081,BAS 02810297, N-(5-chloro-2-m

[ Properties Computed from Structure]
Molecular Weight437.94026 [g/mol]
Molecular FormulaC20H24ClN3O4S
XLogP3.5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass437.117605
MonoIsotopic Mass437.117605
Topological Polar Surface Area70.2
Heavy Atom Count29
Formal Charge0
Complexity643
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-oxo-2-(4-phenylpiperazin-1-yl)ethyl]
methanesulfonamide
Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C
InChI: InChI=1/C20H24ClN3O4S/c1-28-19-9-8-16(21)14-18(19)24(29(2,
26)27)15-20(25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,
1-2H3

 
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