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

• ChemBase ID: 322558
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOCC2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NC1CCOCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-16-6-9-25-10-7-16)15-4-1-5-17(11-15)26(23,24)20-13-14-3-2-8-19-12-14/h1-5,8,11-12,16,20H,6-7,9-10,13H2,(H,21,22)
• InChIKey: UKDSVOFNUFDMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27361012
• LogD (pH = 7.4): 0.34295267
• Log P: 0.3452558
• Molar Refractivity: 98.0189 cm^3
• Polarizability: 38.18047 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -1.03
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 5