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N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzenesulfonamide,Canonical

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摘 要: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzenesulfonamide,Canonical SMILES: CCC1=C(SC(=C1C#N)NS(=O)(=O)C2=CC=CC=C2)C,InChI: InChI=1/C14H14N2O2S2/c1-3-12-10(2)19-14(13(12)9-15)16-20(17,,18)11-7-5-4-6-8-11/h4-8,16H,3H2,1-2H3,Molecular Weight306.4031
[Synonyms]

[Structure]
 N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzenesulfonamide,Canonical

[ Properties Computed from Structure]
Molecular Weight306.40316 [g/mol]
Molecular FormulaC14H14N2O2S2
XLogP2.7
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass306.049669
MonoIsotopic Mass306.049669
Topological Polar Surface Area70
Heavy Atom Count20
Formal Charge0
Complexity471
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: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzenesulfonamide
Canonical SMILES: CCC1=C(SC(=C1C#N)NS(=O)(=O)C2=CC=CC=C2)C
InChI: InChI=1/C14H14N2O2S2/c1-3-12-10(2)19-14(13(12)9-15)16-20(17,
18)11-7-5-4-6-8-11/h4-8,16H,3H2,1-2H3

 
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