3-(azetidine-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 686775
• Molecular Formular: C14H20N2O3S2
• Molecular Mass: 328.4502
• Monoisotopic Mass: 328.09153451
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C14H20N2O3S2/c1-20-10-3-7-15-14(17)12-5-2-6-13(11-12)21(18,19)16-8-4-9-16/h2,5-6,11H,3-4,7-10H2,1H3,(H,15,17)
• InChIKey: QNSYNHGDPPJSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99761605
• LogD (pH = 7.4): 0.9976161
• Log P: 0.99761623
• Molar Refractivity: 86.7181 cm^3
• Polarizability: 33.686844 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.78
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6