2-aminobenzene-1-sulfonamide

• ChemBase ID: 84627
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: S(=O)(=O)(c1c(cccc1)N)N
• Canonical SMILES: Nc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
• InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1-sulfonamide
• IUPAC Traditional name: 2-aminobenzenesulfonamide
• Synonyms: 2-Sulphamoylaniline; 2-Aminobenzenesulphonamide; 2-Aminobenzenesulfonamide; 2-aminobenzene-1-sulfonamide; 2-氨基苯磺酰胺

Database IDs

• CAS Number: 3306-62-5
• EC Number: 221-988-1
• MDL Number: MFCD00007932
• PubChem SID: 162071743; 24854765
• PubChem CID: 72894

CALCULATED PROPERTIES

• Acid pKa: 10.5738735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24968393
• LogD (pH = 7.4): -0.2499075
• Log P: -0.24964938
• Molar Refractivity: 42.9163 cm^3
• Polarizability: 16.784786 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C; 153-157°C; 154 - 156°C; 155-157 °C(lit.)
• Hydrophobicity(logP): 0.168

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• RTECS: DA9449000
• German water hazard class: 3
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)mouse ... Car13(71934)

Product Information

• Purity: 95%; 98%
• Linear Formula: H2NC6H4SO2NH2

DETAILS

Sigma Aldrich - 245887

Packaging
25 g in poly bottle
5 g in glass bottle
Application
Ligand and potent inhibitor of carbonic anhydrase B.1