N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 624810
• Molecular Formular: C12H15N3O3S2
• Molecular Mass: 313.3958
• Monoisotopic Mass: 313.05548336
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15N3O3S2/c1-15(2)20(17,18)6-5-13-12(16)9-3-4-10-11(7-9)19-8-14-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,16)
• InChIKey: DNMKHZUBOSBUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08048032
• LogD (pH = 7.4): 0.08055405
• Log P: 0.080555014
• Molar Refractivity: 77.1189 cm^3
• Polarizability: 31.187763 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.97
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4