3-(azetidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 750645
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)N1CCC1
• InChI: InChI=1S/C17H19N3O3S/c21-17(20-11-4-12-20)14-5-3-7-16(13-14)24(22,23)19-10-8-15-6-1-2-9-18-15/h1-3,5-7,9,13,19H,4,8,10-12H2
• InChIKey: AJUKFKSGNNXDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[2-(pyridin-2-yl)ethyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77073663
• LogD (pH = 7.4): 0.81281114
• Log P: 0.8146652
• Molar Refractivity: 91.5137 cm^3
• Polarizability: 35.628162 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -1.86
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5