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Oprea1_359102,Oprea1_396976, 2-[(3-bromophenyl)-phenylsulfonylamino]-N

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摘 要:Oprea1_359102,Oprea1_396976, 2-[(3-bromophenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)acetamide,Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CC=N2)C3=CC(=CC=C3)Br,InChI: InChI=1/C20H18BrN3O3S/c21-16-7-6-9-18(13-16)24(28(26,,27)19-10-2
[Synonyms]
Oprea1_359102
Oprea1_396976

[Structure]
Oprea1_359102,Oprea1_396976, 2-[(3-bromophenyl)-phenylsulfonylamino]-N

[ Properties Computed from Structure]
Molecular Weight460.34422 [g/mol]
Molecular FormulaC20H18BrN3O3S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass459.025225
MonoIsotopic Mass459.025225
Topological Polar Surface Area79.4
Heavy Atom Count28
Formal Charge0
Complexity604
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-[(3-bromophenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)acetamide
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CC=N2)C3=CC(=CC=C3)Br
InChI: InChI=1/C20H18BrN3O3S/c21-16-7-6-9-18(13-16)24(28(26,
27)19-10-2-1-3-11-19)15-20(25)23-14-17-8-4-5-12-22-17/h1-13H,14-15H2,(H,
23,25)/f/h23H

 
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