1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide

• ChemBase ID: 2985
• Molecular Formular: C8H8N2O3S2
• Molecular Mass: 244.29072
• Monoisotopic Mass: 243.99763413
• SMILES: S(=O)(=O)(c1ccc2n(C)sc(=O)c2c1)N
• Canonical SMILES: O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C
• InChI: InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
• InChIKey: DFPYCCVFXMWMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide
• IUPAC Traditional name: 1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
• Synonyms: 1-Methyl-3-Oxo-1,3-Dihydro-Benzo[C]Isothiazole-5-Sulfonic Acid Amide

Database IDs

• PubChem SID: 46505095; 160966432
• PubChem CID: 1387

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.066506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7782361
• LogD (pH = 7.4): 0.77741826
• Log P: 0.7782465
• Molar Refractivity: 69.2157 cm^3
• Polarizability: 22.926872 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.66
• LOG S: -1.79
• Solubility (Water): 3.96e+00 g/l

DETAILS

DrugBank - DB03294

Drug information: experimental