3-[(2-hydroxypropyl)sulfamoyl]-N-[3-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 656340
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(NCC(O)C)c1cc(C(=O)NCCCc2ccncc2)ccc1
• Canonical SMILES: CC(CNS(=O)(=O)c1cccc(c1)C(=O)NCCCc1ccncc1)O
• InChI: InChI=1S/C18H23N3O4S/c1-14(22)13-21-26(24,25)17-6-2-5-16(12-17)18(23)20-9-3-4-15-7-10-19-11-8-15/h2,5-8,10-12,14,21-22H,3-4,9,13H2,1H3,(H,20,23)
• InChIKey: MQUKDWJGZSSXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxypropyl)sulfamoyl]-N-[3-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 3-[(2-hydroxypropyl)sulfamoyl]-N-[3-(pyridin-4-yl)propyl]benzamide
• Synonyms: 3-{[(2-hydroxypropyl)amino]sulfonyl}-N-(3-pyridin-4-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.727056
• LogD (pH = 7.4): 0.84074634
• Log P: 0.8437726
• Molar Refractivity: 99.6105 cm^3
• Polarizability: 38.830093 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