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

• ChemBase ID: 113668
• Molecular Formular: C11H13N3O2S2
• Molecular Mass: 283.36982
• Monoisotopic Mass: 283.04491867
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)N)N1CCCC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13N3O2S2/c12-11-13-9-4-3-8(7-10(9)17-11)18(15,16)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
• InChIKey: KCOATLSYQAGZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(pyrrolidine-1-sulfonyl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(Pyrrolidin-1-ylsulfonyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06496318
• PubChem SID: 162098040
• PubChem CID: 4736789

CALCULATED PROPERTIES

• Acid pKa: 16.172575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4181901
• LogD (pH = 7.4): 1.4278514
• Log P: 1.4279761
• Molar Refractivity: 70.7947 cm^3
• Polarizability: 28.695343 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Partition Coefficient: 0.964
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%; 95+%