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Oprea1_444279,Oprea1_797095,ZINC00881170,BAS 02812417, N-(5-chloro-2-m

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摘 要:Oprea1_444279,Oprea1_797095,ZINC00881170,BAS 02812417, N-(5-chloro-2-methylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-,oxoethyl]methanesulfonamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCN(CC2)C3=CC=CC=C3OC)S(=O)(=O)C,InChI: InChI=1/C
[Synonyms]
Oprea1_444279
Oprea1_797095
ZINC00881170
BAS 02812417

[Structure]
Oprea1_444279,Oprea1_797095,ZINC00881170,BAS 02812417, N-(5-chloro-2-m

[ Properties Computed from Structure]
Molecular Weight451.96684 [g/mol]
Molecular FormulaC21H26ClN3O4S
XLogP3.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass451.133255
MonoIsotopic Mass451.133255
Topological Polar Surface Area70.2
Heavy Atom Count30
Formal Charge0
Complexity678
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-(5-chloro-2-methylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-
oxoethyl]methanesulfonamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)N2CCN(CC2)C3=CC=CC=C3OC)S(=O)(=O)C
InChI: InChI=1/C21H26ClN3O4S/c1-16-8-9-17(22)14-19(16)25(30(3,
27)28)15-21(26)24-12-10-23(11-13-24)18-6-4-5-7-20(18)29-2/h4-9,14H,
10-13,15H2,1-3H3

 
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