2-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 649282
• Molecular Formular: C14H17N3O4S2
• Molecular Mass: 355.43248
• Monoisotopic Mass: 355.06604804
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C14H17N3O4S2/c1-23(20,21)16-8-6-15(7-9-16)13(18)10-17-14(19)11-4-2-3-5-12(11)22-17/h2-5H,6-10H2,1H3
• InChIKey: LFLKIHRGTMGGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[4-(methylsulfonyl)piperazin-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.002186
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7309461
• LogD (pH = 7.4): -0.7309461
• Log P: -0.7309461
• Molar Refractivity: 86.0277 cm^3
• Polarizability: 34.268414 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.29
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 2