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Oprea1_287719,ZINC00882597,BAS 02827483,2-[Benzenesulfonyl-(3,4-dimeth

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摘 要:Oprea1_287719,ZINC00882597,BAS 02827483,2-[Benzenesulfonyl-(3,4-dimethoxy-phenyl)-amino]-N-pyridin-2-ylmethyl-acetamide, 2-[(3,,4-dimethoxyphenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)acetamide,Canonical SMILES: COC1=C(C=C(C=C1)N(CC(=O)NCC2=CC=
[Synonyms]
Oprea1_287719
ZINC00882597
BAS 02827483
2-[Benzenesulfonyl-(3,4-dimethoxy-phenyl)-amino]-N-pyridin-2-ylmethyl-acetamide

[Structure]
Oprea1_287719,ZINC00882597,BAS 02827483,2-[Benzenesulfonyl-(3,4-dimeth

[ Properties Computed from Structure]
Molecular Weight441.50012 [g/mol]
Molecular FormulaC22H23N3O5S
XLogP2.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass441.135842
MonoIsotopic Mass441.135842
Topological Polar Surface Area97.8
Heavy Atom Count31
Formal Charge0
Complexity663
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,
4-dimethoxyphenyl)-phenylsulfonylamino]-N-(pyridin-2-ylmethyl)acetamide
Canonical SMILES: COC1=C(C=C(C=C1)N(CC(=O)NCC2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3)OC
InChI: InChI=1/C22H23N3O5S/c1-29-20-12-11-18(14-21(20)30-2)25(31(27,
28)19-9-4-3-5-10-19)16-22(26)24-15-17-8-6-7-13-23-17/h3-14H,15-16H2,
1-2H3,(H,24,26)/f/h24H

 
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