6-methanesulfonyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116185
• Molecular Formular: C14H13N3O2S2
• Molecular Mass: 319.40192
• Monoisotopic Mass: 319.04491867
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)NCc1cnccc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)sc(n2)NCc1cccnc1
• InChI: InChI=1S/C14H13N3O2S2/c1-21(18,19)11-4-5-12-13(7-11)20-14(17-12)16-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: XFEOBCKGXBOSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methanesulfonyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(methylsulfonyl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD18447394
• PubChem SID: 162100881
• PubChem CID: 71299806

CALCULATED PROPERTIES

• Acid pKa: 14.301056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5443994
• LogD (pH = 7.4): 1.6165868
• Log P: 1.6176091
• Molar Refractivity: 83.2551 cm^3
• Polarizability: 33.277966 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.758

Product Information

• Purity: 95+%