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MLS000326321,10L-337S,SMR000178888,2-{[2-(2,4-dichloro-5-isopropoxyani

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摘 要:MLS000326321,10L-337S,SMR000178888,2-{[2-(2,4-dichloro-5-isopropoxyanilino)-2-oxoethyl]sulfinyl}-N-[3-(trifluoromethyl)phenyl]acetamide, N-(2,,4-dichloro-5-propan-2-yloxyphenyl)-2-[2-oxo-2-[[3-(trifluoromethyl),phenyl]amino]ethyl]sulfinylacetamide,Ca
[Synonyms]
MLS000326321
10L-337S
SMR000178888
2-{[2-(2,4-dichloro-5-isopropoxyanilino)-2-oxoethyl]sulfinyl}-N-[3-(trifluoromethyl)phenyl]acetamide

[Structure]
MLS000326321,10L-337S,SMR000178888,2-{[2-(2,4-dichloro-5-isopropoxyani

[ Properties Computed from Structure]
Molecular Weight511.34207 [g/mol]
Molecular FormulaC20H19Cl2F3N2O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count4
Exact Mass510.039468
MonoIsotopic Mass510.039468
Topological Polar Surface Area84.5
Heavy Atom Count32
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(2,
4-dichloro-5-propan-2-yloxyphenyl)-2-[2-oxo-2-[[3-(trifluoromethyl)
phenyl]amino]ethyl]sulfinylacetamide
Canonical SMILES: CC(C)OC1=C(C=C(C(=C1)NC(=O)CS(=O)CC(=O)NC2=CC=CC(=C2)C(F)(F)F)Cl)Cl
InChI: InChI=1/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)
10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,
(H,26,28)(H,27,29)/f/h26-27H

 
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