4-(piperazine-1-sulfonyl)-N-(thiolan-3-yl)benzamide

• ChemBase ID: 395836
• Molecular Formular: C15H21N3O3S2
• Molecular Mass: 355.47554
• Monoisotopic Mass: 355.10243355
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCNCC1)NC1CCSC1
• InChI: InChI=1S/C15H21N3O3S2/c19-15(17-13-5-10-22-11-13)12-1-3-14(4-2-12)23(20,21)18-8-6-16-7-9-18/h1-4,13,16H,5-11H2,(H,17,19)
• InChIKey: KDQFROMIDXTNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazine-1-sulfonyl)-N-(thiolan-3-yl)benzamide
• IUPAC Traditional name: 4-(piperazine-1-sulfonyl)-N-(thiolan-3-yl)benzamide
• Synonyms: 4-(1-piperazinylsulfonyl)-N-(tetrahydro-3-thienyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.459835
• LogD (pH = 7.4): 0.0032189067
• Log P: 0.20180975
• Molar Refractivity: 92.4815 cm^3
• Polarizability: 36.334156 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.54
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3