N-(oxan-3-ylmethyl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 446311
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCCC2)ccc1)NCc1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccncc1)NCC1CCCOC1
• InChI: InChI=1S/C19H23N3O4S/c23-19(21-12-16-3-2-10-26-14-16)17-4-1-5-18(11-17)27(24,25)22-13-15-6-8-20-9-7-15/h1,4-9,11,16,22H,2-3,10,12-14H2,(H,21,23)
• InChIKey: RBJUKKXGBPIOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-3-[(pyridin-4-ylmethyl)sulfamoyl]benzamide
• Synonyms: 3-{[(pyridin-4-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7379975
• LogD (pH = 7.4): 0.8444952
• Log P: 0.8474133
• Molar Refractivity: 102.7381 cm^3
• Polarizability: 40.014126 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -1.33
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 6