3-Aminobenzenesulfonamide - CAS 98-18-0

Catalog:	BB042121
Product Name:	3-Aminobenzenesulfonamide
CAS:	98-18-0
Synonyms:	3-aminobenzenesulfonamide

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Computed Properties

IUPAC Name:	3-aminobenzenesulfonamide
Description:	3-Aminobenzenesulfonamide (CAS# 98-18-0) is a useful research chemical.
Molecular Weight:	172.20
Molecular Formula:	C6H8N2O2S
Canonical SMILES:	C1=CC(=CC(=C1)S(=O)(=O)N)N
InChI:	InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChI Key:	JPVKCHIPRSQDKL-UHFFFAOYSA-N
Boiling Point:	420.7 °C at 760 mmHg
Melting Point:	140 °C
Purity:	98 %
Density:	1.427 g/cm³
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD00035781
LogP:	2.27850

Publication Number	Title	Priority Date
CN-112891332-A	Bumetanide injection and preparation method thereof	20210409
CN-112316752-A	Sulfonamide micromolecule surface modified polyamide composite membrane and preparation method thereof	20201104
CN-112142629-A	Preparation method of 3-aminosulfonylalanine	20201010
CN-112142629-B	Preparation method of 3-aminosulfonylalanine	20201010
CN-112064067-A	Tungsten-containing and sulfur corrosion-resistant electroplating solution and electroplating method and application thereof	20200902

PMID	Publication Date	Title	Journal
28347633	20170501	Synthesis and carbonic anhydrase inhibition of a series of SLC-0111 analogs	Bioorganic & medicinal chemistry
21555223	20110601	Discovery of new chromone containing sulfonamides as potent inhibitors of bovine cytosolic carbonic anhydrase	Bioorganic & medicinal chemistry
20443227	20100515	3D-QSAR study of benzene sulfonamide analogs as carbonic anhydrase II inhibitors	Bioorganic & medicinal chemistry letters
19846301	20091201	Carbonic anhydrase inhibitors. Characterization and inhibition studies of the most active beta-carbonic anhydrase from Mycobacterium tuberculosis, Rv3588c	Bioorganic & medicinal chemistry letters
19773173	20091015	Carbonic anhydrase inhibitors. Diazenylbenzenesulfonamides are potent and selective inhibitors of the tumor-associated isozymes IX and XII over the cytosolic isoforms I and II	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	219
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.03064868
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	172.03064868
Rotatable Bond Count:	1
Topological Polar Surface Area:	94.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4