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BAS 02826884 2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonylami

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摘 要:BAS 02826884 2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonylamino]-N-(pyridin-,4-ylmethyl)acetamide,Canonical SMILES: CS(=O)(=O)N(CC(=O)NCC1=CC=NC=C1)C2=CC(=C(C=C2)Cl)C(F)(F)F,InChI: InChI=1/C16H15ClF3N3O3S/c1-27(25,,26)23(10-15(24)22-9-11-4-6
[Synonyms]
BAS 02826884
[Structure]
BAS 02826884 2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonylami

[ Properties Computed from Structure]
Molecular Weight421.82181 [g/mol]
Molecular FormulaC16H15ClF3N3O3S
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass421.047474
MonoIsotopic Mass421.047474
Topological Polar Surface Area79.4
Heavy Atom Count27
Formal Charge0
Complexity606
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-(pyridin-
4-ylmethyl)acetamide
Canonical SMILES: CS(=O)(=O)N(CC(=O)NCC1=CC=NC=C1)C2=CC(=C(C=C2)Cl)C(F)(F)F
InChI: InChI=1/C16H15ClF3N3O3S/c1-27(25,
26)23(10-15(24)22-9-11-4-6-21-7-5-11)12-2-3-14(17)13(8-12)16(18,
19)20/h2-8H,9-10H2,1H3,(H,22,24)/f/h22H

 
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