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Oprea1_642099,Oprea1_802524,ZINC00881226,BAS 02812846,2-[(4-Methoxy-be

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摘 要:Oprea1_642099,Oprea1_802524,ZINC00881226,BAS 02812846,2-[(4-Methoxy-benzenesulfonyl)-phenyl-amino]-N-pyridin-2-ylmethyl-acetamide, 2-[(4-methoxyphenyl)sulfonyl-phenylamino]-N-(pyridin-2-ylmethyl),acetamide,Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)N(
[Synonyms]
Oprea1_642099
Oprea1_802524
ZINC00881226
BAS 02812846
2-[(4-Methoxy-benzenesulfonyl)-phenyl-amino]-N-pyridin-2-ylmethyl-acetamide

[Structure]
Oprea1_642099,Oprea1_802524,ZINC00881226,BAS 02812846,2-[(4-Methoxy-be

[ Properties Computed from Structure]
Molecular Weight411.47414 [g/mol]
Molecular FormulaC21H21N3O4S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass411.125277
MonoIsotopic Mass411.125277
Topological Polar Surface Area88.6
Heavy Atom Count29
Formal Charge0
Complexity608
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-methoxyphenyl)sulfonyl-phenylamino]-N-(pyridin-2-ylmethyl)
acetamide
Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=CC=N2)C3=CC=CC=C3
InChI: InChI=1/C21H21N3O4S/c1-28-19-10-12-20(13-11-19)29(26,
27)24(18-8-3-2-4-9-18)16-21(25)23-15-17-7-5-6-14-22-17/h2-14H,15-16H2,
1H3,(H,23,25)/f/h23H

 
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