6-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 456518
• Molecular Formular: C16H21N3O4S2
• Molecular Mass: 383.48564
• Monoisotopic Mass: 383.09734817
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2)C
• InChI: InChI=1S/C16H21N3O4S2/c1-10(2)9-18-6-7-19(11(3)15(18)20)25(22,23)12-4-5-13-14(8-12)24-16(21)17-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,21)
• InChIKey: QKCCUQPFRCCJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-ylsulfonyl]-3H-1,3-benzothiazol-2-one
• Synonyms: 6-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)sulfonyl]-1,3-benzothiazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.901178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.802831
• LogD (pH = 7.4): 1.8027025
• Log P: 1.8028327
• Molar Refractivity: 98.6281 cm^3
• Polarizability: 38.11254 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.74
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 3