N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide

• ChemBase ID: 690308
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2COCCC2)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N)NCC1CCCOC1
• InChI: InChI=1S/C13H18N2O4S/c14-20(17,18)12-5-1-4-11(7-12)13(16)15-8-10-3-2-6-19-9-10/h1,4-5,7,10H,2-3,6,8-9H2,(H,15,16)(H2,14,17,18)
• InChIKey: HODVXTMVLOHKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-3-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.936415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11692223
• LogD (pH = 7.4): 0.11581944
• Log P: 0.11693652
• Molar Refractivity: 75.3857 cm^3
• Polarizability: 29.519346 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.71
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4