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MLS000110142,ZINC00880086,BAS 02810322,SMR000106074, 2-[[4-chloro-3-(t

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摘 要:MLS000110142,ZINC00880086,BAS 02810322,SMR000106074, 2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonylamino]-N-(furan-2-,ylmethyl)acetamide,Canonical SMILES: CS(=O)(=O)N(CC(=O)NCC1=CC=CO1)C2=CC(=C(C=C2)Cl)C(F)(F)F,InChI: InChI=1/C15H14ClF3N2O4S/
[Synonyms]
MLS000110142
ZINC00880086
BAS 02810322
SMR000106074

[Structure]
MLS000110142,ZINC00880086,BAS 02810322,SMR000106074, 2-[[4-chloro-3-(t

[ Properties Computed from Structure]
Molecular Weight410.79587 [g/mol]
Molecular FormulaC15H14ClF3N2O4S
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass410.03149
MonoIsotopic Mass410.03149
Topological Polar Surface Area79.6
Heavy Atom Count26
Formal Charge0
Complexity597
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: 2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonylamino]-N-(furan-2-
ylmethyl)acetamide
Canonical SMILES: CS(=O)(=O)N(CC(=O)NCC1=CC=CO1)C2=CC(=C(C=C2)Cl)C(F)(F)F
InChI: InChI=1/C15H14ClF3N2O4S/c1-26(23,
24)21(9-14(22)20-8-11-3-2-6-25-11)10-4-5-13(16)12(7-10)15(17,
18)19/h2-7H,8-9H2,1H3,(H,20,22)/f/h20H

 
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