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ZINC01139423 N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylph

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摘 要:ZINC01139423 N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-,1-yl]-2-oxoethyl]methanesulfonamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)CN(C3=CC(=C(C=C3)OC)Cl)S(=O)(=O)C,InChI: InChI=1/C21H25Cl2N3O4S/c1-15-4-5-16(
[Synonyms]
ZINC01139423
[Structure]
ZINC01139423 N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylph

[ Properties Computed from Structure]
Molecular Weight486.4119 [g/mol]
Molecular FormulaC21H25Cl2N3O4S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass485.094282
MonoIsotopic Mass485.094282
Topological Polar Surface Area70.2
Heavy Atom Count31
Formal Charge0
Complexity712
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-chloro-4-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-
1-yl]-2-oxoethyl]methanesulfonamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)CN(C3=CC(=C(C=C3)OC)Cl)S(=O)(=O)C
InChI: InChI=1/C21H25Cl2N3O4S/c1-15-4-5-16(22)12-19(15)24-8-10-25(11-9-24)21
(27)14-26(31(3,28)29)17-6-7-20(30-2)18(23)13-17/h4-7,12-13H,8-11,14H2,
1-3H3

 
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