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Oprea1_755988,BAS 02808717, N-(3-bromophenyl)-N-[2-(4-methylpiperazin-

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摘 要:Oprea1_755988,BAS 02808717, N-(3-bromophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl],methanesulfonamide,Canonical SMILES: CN1CCN(CC1)C(=O)CN(C2=CC(=CC=C2)Br)S(=O)(=O)C,InChI: InChI=1/C14H20BrN3O3S/c1-16-6-8-17(9-7-16)14(19)11-18(22(2,,20)21)13-5-3
[Synonyms]
Oprea1_755988
BAS 02808717

[Structure]
Oprea1_755988,BAS 02808717, N-(3-bromophenyl)-N-[2-(4-methylpiperazin-

[ Properties Computed from Structure]
Molecular Weight390.2959 [g/mol]
Molecular FormulaC14H20BrN3O3S
XLogP1.6
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass389.040875
MonoIsotopic Mass389.040875
Topological Polar Surface Area60.9
Heavy Atom Count22
Formal Charge0
Complexity486
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-(3-bromophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]
methanesulfonamide
Canonical SMILES: CN1CCN(CC1)C(=O)CN(C2=CC(=CC=C2)Br)S(=O)(=O)C
InChI: InChI=1/C14H20BrN3O3S/c1-16-6-8-17(9-7-16)14(19)11-18(22(2,
20)21)13-5-3-4-12(15)10-13/h3-5,10H,6-9,11H2,1-2H3

 
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