6-(piperidine-1-sulfonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 113667
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)N1CCCCC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H15N3O2S2/c13-12-14-10-5-4-9(8-11(10)18-12)19(16,17)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,13,14)
• InChIKey: ZKIZHBKUIJEGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-1-sulfonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(piperidine-1-sulfonyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(Piperidine-1-sulfonyl)-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD04441052
• PubChem SID: 162098878
• PubChem CID: 4386676

CALCULATED PROPERTIES

• Acid pKa: 16.172575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8627588
• LogD (pH = 7.4): 1.8724202
• Log P: 1.8725449
• Molar Refractivity: 75.3957 cm^3
• Polarizability: 30.530136 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.406

Product Information

• Purity: 90+%