3-{[(2S)-1-hydroxypropan-2-yl]sulfamoyl}-N-[3-(pyridin-3-yl)propyl]benzamide

• ChemBase ID: 491447
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N[C@H](CO)C)c1cc(C(=O)NCCCc2cnccc2)ccc1
• Canonical SMILES: OC[C@@H](NS(=O)(=O)c1cccc(c1)C(=O)NCCCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-14(13-22)21-26(24,25)17-8-2-7-16(11-17)18(23)20-10-4-6-15-5-3-9-19-12-15/h2-3,5,7-9,11-12,14,21-22H,4,6,10,13H2,1H3,(H,20,23)/t14-/m0/s1
• InChIKey: KRKNBJSIHKQARO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-1-hydroxypropan-2-yl]sulfamoyl}-N-[3-(pyridin-3-yl)propyl]benzamide
• IUPAC Traditional name: 3-{[(2S)-1-hydroxypropan-2-yl]sulfamoyl}-N-[3-(pyridin-3-yl)propyl]benzamide
• Synonyms: 3-({[(1S)-2-hydroxy-1-methylethyl]amino}sulfonyl)-N-(3-pyridin-3-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86764
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7513002
• LogD (pH = 7.4): 0.84113306
• Log P: 0.8437726
• Molar Refractivity: 99.6105 cm^3
• Polarizability: 38.830215 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -1.4
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 8