3-(1H-pyrazol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

• ChemBase ID: 725973
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cc(n2nccc2)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c19-26(24,25)17-7-5-14(6-8-17)9-11-20-18(23)15-3-1-4-16(13-15)22-12-2-10-21-22/h1-8,10,12-13H,9,11H2,(H,20,23)(H2,19,24,25)
• InChIKey: JOTZUSLOPFAQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.65

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.223808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7524812
• LogD (pH = 7.4): 1.7519683
• Log P: 1.7525458
• Molar Refractivity: 99.9203 cm^3
• Polarizability: 38.792377 Å^3
• Polar Surface Area: 107.08 Å^2