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

• ChemBase ID: 742608
• Molecular Formular: C15H20N2O3S2
• Molecular Mass: 340.4609
• Monoisotopic Mass: 340.09153451
• SMILES: n1c(sc2c1ccc(C(=O)NCCS(=O)(=O)CC(C)C)c2)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc2c(c1)sc(n2)C)C
• InChI: InChI=1S/C15H20N2O3S2/c1-10(2)9-22(19,20)7-6-16-15(18)12-4-5-13-14(8-12)21-11(3)17-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,18)
• InChIKey: XXGKEKRQVNUKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-2-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.386475
• LogD (pH = 7.4): 1.3870307
• Log P: 1.3870378
• Molar Refractivity: 87.2731 cm^3
• Polarizability: 35.457077 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.04
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 6