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Oprea1_528805,Oprea1_822885,ZINC00882422,BAS 02825620, 2-[(5-chloro-2-

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摘 要:Oprea1_528805,Oprea1_822885,ZINC00882422,BAS 02825620, 2-[(5-chloro-2-methylphenyl)-phenylsulfonylamino]-N-(pyridin-3-ylmethyl),acetamide,Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)NCC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3,InChI: InChI=1/C21H20ClN3O3S/c1-1
[Synonyms]
Oprea1_528805
Oprea1_822885
ZINC00882422
BAS 02825620

[Structure]
Oprea1_528805,Oprea1_822885,ZINC00882422,BAS 02825620, 2-[(5-chloro-2-

[ Properties Computed from Structure]
Molecular Weight429.9198 [g/mol]
Molecular FormulaC21H20ClN3O3S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass429.09139
MonoIsotopic Mass429.09139
Topological Polar Surface Area79.4
Heavy Atom Count29
Formal Charge0
Complexity634
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-[(5-chloro-2-methylphenyl)-phenylsulfonylamino]-N-(pyridin-3-ylmethyl)
acetamide
Canonical SMILES: CC1=C(C=C(C=C1)Cl)N(CC(=O)NCC2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1/C21H20ClN3O3S/c1-16-9-10-18(22)12-20(16)25(29(27,
28)19-7-3-2-4-8-19)15-21(26)24-14-17-6-5-11-23-13-17/h2-13H,14-15H2,1H3,
(H,24,26)/f/h24H

 
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