N-(oxan-4-yl)-3-[(pyridin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 840945
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)NC2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)NC1CCOCC1
• InChI: InChI=1S/C18H21N3O4S/c22-18(21-15-7-10-25-11-8-15)14-4-3-6-17(12-14)26(23,24)20-13-16-5-1-2-9-19-16/h1-6,9,12,15,20H,7-8,10-11,13H2,(H,21,22)
• InChIKey: MDMZVPGFPYUMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4097296
• LogD (pH = 7.4): 0.42519152
• Log P: 0.42672768
• Molar Refractivity: 97.4967 cm^3
• Polarizability: 38.1813 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