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Oprea1_351360,Oprea1_450105,ZINC00880033, ethyl,4-[2-[(2-methylphenyl)

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摘 要:Oprea1_351360,Oprea1_450105,ZINC00880033, ethyl,4-[2-[(2-methylphenyl)-methylsulfonylamino]acetyl]piperazine-1-,carboxylate,Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(C2=CC=CC=C2C)S(=O)(=O)C,InChI: InChI=1/C17H25N3O5S/c1-4-25-17(22)19-11-9-18(10-12-
[Synonyms]
Oprea1_351360
Oprea1_450105
ZINC00880033

[Structure]
Oprea1_351360,Oprea1_450105,ZINC00880033, ethyl,4-[2-[(2-methylphenyl)

[ Properties Computed from Structure]
Molecular Weight383.4625 [g/mol]
Molecular FormulaC17H25N3O5S
XLogP1.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass383.151492
MonoIsotopic Mass383.151492
Topological Polar Surface Area87.2
Heavy Atom Count26
Formal Charge0
Complexity596
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: ethyl
4-[2-[(2-methylphenyl)-methylsulfonylamino]acetyl]piperazine-1-
carboxylate
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(C2=CC=CC=C2C)S(=O)(=O)C
InChI: InChI=1/C17H25N3O5S/c1-4-25-17(22)19-11-9-18(10-12-19)16(21)13-20(26(3,
23)24)15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3

 
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