6-(morpholine-4-sulfonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 113665
• Molecular Formular: C11H13N3O3S2
• Molecular Mass: 299.36922
• Monoisotopic Mass: 299.03983329
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2sc(nc2cc1)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13N3O3S2/c12-11-13-9-2-1-8(7-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)
• InChIKey: YSDGFRLFJHKCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholine-4-sulfonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(morpholine-4-sulfonyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(Morpholin-4-ylsulfonyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD03450653
• PubChem SID: 162098987
• PubChem CID: 774349

CALCULATED PROPERTIES

• Acid pKa: 16.172338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7939174
• LogD (pH = 7.4): 0.8035539
• Log P: 0.8036783
• Molar Refractivity: 72.3282 cm^3
• Polarizability: 29.42202 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0020

Product Information

• Purity: 95+%