N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 654066
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC2COCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCC1CCCOC1
• InChI: InChI=1S/C17H22N4O4S/c22-17(18-10-13-3-2-8-25-12-13)14-4-1-5-16(9-14)26(23,24)20-11-15-6-7-19-21-15/h1,4-7,9,13,20H,2-3,8,10-12H2,(H,18,22)(H,19,21)
• InChIKey: XISVCGYRVBMSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: 3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86458
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.45066783
• LogD (pH = 7.4): 0.44942322
• Log P: 0.4507416
• Molar Refractivity: 98.0602 cm^3
• Polarizability: 37.76324 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.28
• LOG S: -3.51
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 6