N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide

• ChemBase ID: 684382
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(CCCS(=O)(=O)N)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C17H28N4O3S/c18-25(23,24)13-7-9-16(22)20-14-15-8-6-10-19-17(15)21-11-4-2-1-3-5-12-21/h6,8,10H,1-5,7,9,11-14H2,(H,20,22)(H2,18,23,24)
• InChIKey: WMPRZFJEEGOEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• Synonyms: 4-(aminosulfonyl)-N-[(2-azocan-1-ylpyridin-3-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7008505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28815073
• LogD (pH = 7.4): 0.9617043
• Log P: 0.98613596
• Molar Refractivity: 98.9904 cm^3
• Polarizability: 38.488644 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.52
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 7