CAS 1899-94-1 | Benzenesulfonamide, 3-methyl- | CAS Number 1899-94-1

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1899-94-1 | Benzenesulfonamide, 3-methyl-

CAS No: 1899-94-1 Catalog No: AG002E4R MDL No:MFCD04066695

Product Description

Catalog Number:

AG002E4R

Chemical Name:

Benzenesulfonamide, 3-methyl-

CAS Number:

1899-94-1

Molecular Formula:

C7H9NO2S

Molecular Weight:

171.2169

MDL Number:

MFCD04066695

IUPAC Name:

3-methylbenzenesulfonamide

InChI:

InChI=1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

InChI Key:

NVZINPVISUVPHW-UHFFFAOYSA-N

SMILES:

Cc1cccc(c1)S(=O)(=O)N

EC Number:

217-596-5

UNII:

M2228F53M9

Properties

Complexity:

217

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

171.035g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

171.214g/mol

Monoisotopic Mass:

171.035g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

68.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

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
Carbonic anhydrase inhibitors: anticonvulsant sulfonamides incorporating valproyl and other lipophilic moieties.	Journal of medicinal chemistry 20020117
(N-[2-(eta[5]cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O)(tetrahydrofuran-O)bis(trifluoromethanesulfonato-O)titanium(II).	Acta crystallographica. Section C, Crystal structure communications 20010401