3-[(1-hydroxy-2-methylpropan-2-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57744
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NC(CO)(C)C
• Canonical SMILES: OCC(NC1=NS(=O)(=O)c2c1cccc2)(C)C
• InChI: InChI=1S/C11H14N2O3S/c1-11(2,7-14)12-10-8-5-3-4-6-9(8)17(15,16)13-10/h3-6,14H,7H2,1-2H3,(H,12,13)
• InChIKey: WNZPODAUNNQYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(1-hydroxy-2-methylpropan-2-yl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 2-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD00490428
• PubChem SID: 162062507
• PubChem CID: 1533884

CALCULATED PROPERTIES

• Acid pKa: 14.780961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.35088712
• LogD (pH = 7.4): 0.35119352
• Log P: 0.35119745
• Molar Refractivity: 64.4974 cm^3
• Polarizability: 25.451778 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false