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4-(methyl-phenylsulfamoyl)-N-(6-methylpyridin-1-ium-2-yl)benzamide,Ca

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摘 要: 4-(methyl-phenylsulfamoyl)-N-(6-methylpyridin-1-ium-2-yl)benzamide,Canonical SMILES: CC1=[NH+]C(=CC=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C3=CC=CC=C3,InChI: InChI=1/C20H19N3O3S/c1-15-7-6-10-19(21-15)22-20(24)16-11-13-18(14-12-16),27(25,26)23(2)17-8-4-3
[Synonyms]

[Structure]
 4-(methyl-phenylsulfamoyl)-N-(6-methylpyridin-1-ium-2-yl)benzamide,Ca

[ Properties Computed from Structure]
Molecular Weight382.4561 [g/mol]
Molecular FormulaC20H20N3O3S+
XLogP4.36
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass382.122537
MonoIsotopic Mass382.122537
Topological Polar Surface Area80.6
Heavy Atom Count27
Formal Charge1
Complexity590
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: 4-(methyl-phenylsulfamoyl)-N-(6-methylpyridin-1-ium-2-yl)benzamide
Canonical SMILES: CC1=[NH+]C(=CC=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C3=CC=CC=C3
InChI: InChI=1/C20H19N3O3S/c1-15-7-6-10-19(21-15)22-20(24)16-11-13-18(14-12-16)
27(25,26)23(2)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,21,22,
24)/p+1/fC20H20N3O3S/h21-22H/q+1

 
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