N-[(2-aminopyridin-3-yl)methyl]-3-(azetidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 779450
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1N)N1CCC1
• InChI: InChI=1S/C16H18N4O3S/c17-15-13(5-2-7-18-15)11-19-24(22,23)14-6-1-4-12(10-14)16(21)20-8-3-9-20/h1-2,4-7,10,19H,3,8-9,11H2,(H2,17,18)
• InChIKey: KVRGHSFZMVIGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6944932
• LogD (pH = 7.4): 0.20435181
• Log P: 0.26171213
• Molar Refractivity: 92.3504 cm^3
• Polarizability: 34.946842 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.73
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 4