CAS 3119-02-6 | 4-CYANOBENZENE-1-SULFONAMIDE | CAS Number 3119-02-6

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3119-02-6 | 4-CYANOBENZENE-1-SULFONAMIDE

CAS No: 3119-02-6 Catalog No: AG00BCTY MDL No:MFCD00178767

Product Description

Catalog Number:

AG00BCTY

Chemical Name:

4-CYANOBENZENE-1-SULFONAMIDE

CAS Number:

3119-02-6

Molecular Formula:

C7H6N2O2S

Molecular Weight:

182.1997

MDL Number:

MFCD00178767

IUPAC Name:

4-cyanobenzenesulfonamide

InChI:

InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)

InChI Key:

UZECCNDOASGYNH-UHFFFAOYSA-N

SMILES:

N#Cc1ccc(cc1)S(=O)(=O)N

EC Number:

221-492-5

NSC Number:

77086

Properties

Complexity:

287

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

182.015g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

182.197g/mol

Monoisotopic Mass:

182.015g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

92.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.2

Literature

Title	Journal
Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II).	Bioorganic & medicinal chemistry letters 20110101
Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters.	Bioorganic & medicinal chemistry letters 20050215
Topological modeling of lipophilicity, diuretic activity, and carbonic inhibition activity of benzene sulfonamides: a molecular connectivity approach.	Bioorganic & medicinal chemistry letters 20041115