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MLS001123980,ZINC02856994,SMR000666431, 2-[(5-chloro-2-methoxyphenyl)-

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摘 要:MLS001123980,ZINC02856994,SMR000666431, 2-[(5-chloro-2-methoxyphenyl)-methylsulfonylamino]-N-[2-(morpholine-4-,carbonyl)phenyl]acetamide,Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC=CC=C2C(=O)N3CCOCC3)S(=O)(=O)C,InChI: InChI=1/C21H24ClN3O6S/c1
[Synonyms]
MLS001123980
ZINC02856994
SMR000666431

[Structure]
MLS001123980,ZINC02856994,SMR000666431, 2-[(5-chloro-2-methoxyphenyl)-

[ Properties Computed from Structure]
Molecular Weight481.94976 [g/mol]
Molecular FormulaC21H24ClN3O6S
XLogP2.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count3
Exact Mass481.107434
MonoIsotopic Mass481.107434
Topological Polar Surface Area105
Heavy Atom Count32
Formal Charge0
Complexity755
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-methoxyphenyl)-methylsulfonylamino]-N-[2-(morpholine-4-
carbonyl)phenyl]acetamide
Canonical SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC=CC=C2C(=O)N3CCOCC3)S(=O)(=O)C
InChI: InChI=1/C21H24ClN3O6S/c1-30-19-8-7-15(22)13-18(19)25(32(2,
28)29)14-20(26)23-17-6-4-3-5-16(17)21(27)24-9-11-31-12-10-24/h3-8,13H,
9-12,14H2,1-2H3,(H,23,26)/f/h23H

 
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