2-amino-N-ethyl-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 113723
• Molecular Formular: C9H11N3O2S2
• Molecular Mass: 257.33254
• Monoisotopic Mass: 257.02926861
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C9H11N3O2S2/c1-2-11-16(13,14)6-3-4-7-8(5-6)15-9(10)12-7/h3-5,11H,2H2,1H3,(H2,10,12)
• InChIKey: RDINFMPPNYONII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethyl-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: 2-amino-N-ethyl-1,3-benzothiazole-6-sulfonamide
• Synonyms: 2-Amino-N-ethyl-1,3-benzothiazole-6-sulfonamide

Database IDs

• MDL Number: MFCD06496444
• PubChem SID: 162099071
• PubChem CID: 4736926

CALCULATED PROPERTIES

• Acid pKa: 9.927107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1453775
• LogD (pH = 7.4): 1.1540428
• Log P: 1.1553106
• Molar Refractivity: 63.1056 cm^3
• Polarizability: 25.745996 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.122

Product Information

• Purity: 95+%