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

• ChemBase ID: 113726
• Molecular Formular: C10H13N3O2S2
• Molecular Mass: 271.35912
• Monoisotopic Mass: 271.04491867
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C10H13N3O2S2/c1-2-5-12-17(14,15)7-3-4-8-9(6-7)16-10(11)13-8/h3-4,6,12H,2,5H2,1H3,(H2,11,13)
• InChIKey: BZIIGUDBCJPQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496315
• PubChem SID: 162098453
• PubChem CID: 4736786

CALCULATED PROPERTIES

• Acid pKa: 9.926275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6679014
• LogD (pH = 7.4): 1.676563
• Log P: 1.677833
• Molar Refractivity: 67.6296 cm^3
• Polarizability: 27.579613 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.736

Product Information

• Purity: 95+%