N-(6-amino-1,3-benzothiazol-2-yl)ethane-1-sulfonamide

• ChemBase ID: 261853
• Molecular Formular: C9H11N3O2S2
• Molecular Mass: 257.33254
• Monoisotopic Mass: 257.02926861
• SMILES: c1(nc2c(s1)cc(N)cc2)NS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)Nc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C9H11N3O2S2/c1-2-16(13,14)12-9-11-7-4-3-6(10)5-8(7)15-9/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: UAAOBULBVRRHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-amino-1,3-benzothiazol-2-yl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(6-amino-1,3-benzothiazol-2-yl)ethanesulfonamide
• Synonyms: N-(6-amino-1,3-benzothiazol-2-yl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09742667
• PubChem SID: 164317763
• PubChem CID: 16795847

CALCULATED PROPERTIES

• Acid pKa: 6.4790506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81186527
• LogD (pH = 7.4): 0.17093062
• Log P: 0.8509322
• Molar Refractivity: 62.858 cm^3
• Polarizability: 25.765944 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%