4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide

• ChemBase ID: 503745
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N(Cc1n[nH]cc1)C)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(Cc1n[nH]cc1)C)NC1COCC1
• InChI: InChI=1S/C16H20N4O4S/c1-20(10-13-6-8-17-19-13)25(22,23)15-4-2-12(3-5-15)16(21)18-14-7-9-24-11-14/h2-6,8,14H,7,9-11H2,1H3,(H,17,19)(H,18,21)
• InChIKey: ALAYJLGQVRHXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 4-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(oxolan-3-yl)benzamide
• Synonyms: 4-{[methyl(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(tetrahydro-3-furanyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11224392
• LogD (pH = 7.4): 0.11229956
• Log P: 0.11230043
• Molar Refractivity: 93.3723 cm^3
• Polarizability: 35.93407 Å^3
• Polar Surface Area: 104.39 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: 0.2
• LOG S: -3.34
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 5