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ZINC00936479,ST5326266, 1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5

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摘 要:ZINC00936479,ST5326266, 1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine,Canonical SMILES: CC1=C(C=CC(=C1Cl)S(=O)(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)Cl)Cl,InChI: InChI=1/C17H16Cl4N2O2S/c1-11-13(19)4-5-16(17(11)21)26(24,,25)23-8-6-2
[Synonyms]
ZINC00936479
ST5326266

[Structure]
ZINC00936479,ST5326266, 1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5

[ Properties Computed from Structure]
Molecular Weight454.19814 [g/mol]
Molecular FormulaC17H16Cl4N2O2S
XLogP5.6
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass453.965709
MonoIsotopic Mass451.968659
Topological Polar Surface Area40.6
Heavy Atom Count26
Formal Charge0
Complexity580
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-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
Canonical SMILES: CC1=C(C=CC(=C1Cl)S(=O)(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)Cl)Cl
InChI: InChI=1/C17H16Cl4N2O2S/c1-11-13(19)4-5-16(17(11)21)26(24,
25)23-8-6-22(7-9-23)15-10-12(18)2-3-14(15)20/h2-5,10H,6-9H2,1H3

 
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