4-(1-benzothiophen-2-ylmethyl)piperazine-1-sulfonamide

• ChemBase ID: 713423
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: S(=O)(=O)(N1CCN(Cc2sc3c(c2)cccc3)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C13H17N3O2S2/c14-20(17,18)16-7-5-15(6-8-16)10-12-9-11-3-1-2-4-13(11)19-12/h1-4,9H,5-8,10H2,(H2,14,17,18)
• InChIKey: YEFDPQNXEWRWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-2-ylmethyl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-(1-benzothiophen-2-ylmethyl)piperazine-1-sulfonamide
• Synonyms: 4-(1-benzothien-2-ylmethyl)piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1626743
• LogD (pH = 7.4): 0.96152514
• Log P: 1.0361052
• Molar Refractivity: 80.4219 cm^3
• Polarizability: 33.331387 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -2.04
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2