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ZINC00936477,ST5326264, 1-(2-bromo-5-ethoxyphenyl)sulfonyl-4-(2,5-dich

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摘 要:ZINC00936477,ST5326264, 1-(2-bromo-5-ethoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine,Canonical SMILES: CCOC1=CC(=C(C=C1)Br)S(=O)(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)Cl,InChI: InChI=1/C18H19BrCl2N2O3S/c1-2-26-14-4-5-15(19)18(12-14)27(24,,25)23-9-7-22
[Synonyms]
ZINC00936477
ST5326264

[Structure]
ZINC00936477,ST5326264, 1-(2-bromo-5-ethoxyphenyl)sulfonyl-4-(2,5-dich

[ Properties Computed from Structure]
Molecular Weight494.23006 [g/mol]
Molecular FormulaC18H19BrCl2N2O3S
XLogP5.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count5
Exact Mass491.967681
MonoIsotopic Mass491.967681
Topological Polar Surface Area49.9
Heavy Atom Count27
Formal Charge0
Complexity584
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: 1-(2-bromo-5-ethoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
Canonical SMILES: CCOC1=CC(=C(C=C1)Br)S(=O)(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)Cl
InChI: InChI=1/C18H19BrCl2N2O3S/c1-2-26-14-4-5-15(19)18(12-14)27(24,
25)23-9-7-22(8-10-23)17-11-13(20)3-6-16(17)21/h3-6,11-12H,2,7-10H2,1H3

 
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