4-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 117629
• Molecular Formular: C14H19N3O3S2
• Molecular Mass: 341.44896
• Monoisotopic Mass: 341.08678348
• SMILES: c12c(S(=O)(=O)C)cccc2sc(n1)NCCN1CCOCC1
• Canonical SMILES: CS(=O)(=O)c1cccc2c1nc(s2)NCCN1CCOCC1
• InChI: InChI=1S/C14H19N3O3S2/c1-22(18,19)12-4-2-3-11-13(12)16-14(21-11)15-5-6-17-7-9-20-10-8-17/h2-4H,5-10H2,1H3,(H,15,16)
• InChIKey: UNBFRONGGQTRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methanesulfonyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
• Synonyms: 4-(methylsulfonyl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631810
• PubChem SID: 162102665
• PubChem CID: 45496623

CALCULATED PROPERTIES

• Acid pKa: 14.311866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8285738
• LogD (pH = 7.4): 0.9098119
• Log P: 0.9109525
• Molar Refractivity: 87.893 cm^3
• Polarizability: 35.30576 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.607

Product Information

• Purity: 95+%