N-benzyl{[4-(1H-pyrazol-4-yl)phenyl]amino}sulfonamide

• ChemBase ID: 474223
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: S(=O)(=O)(Nc1ccc(c2c[nH]nc2)cc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccc(cc1)c1c[nH]nc1)NCc1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c21-23(22,19-10-13-4-2-1-3-5-13)20-16-8-6-14(7-9-16)15-11-17-18-12-15/h1-9,11-12,19-20H,10H2,(H,17,18)
• InChIKey: LUFYYJCIKLRRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[4-(1H-pyrazol-4-yl)phenyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[4-(1H-pyrazol-4-yl)phenyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[4-(1H-pyrazol-4-yl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224932
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7897978
• LogD (pH = 7.4): 1.7893127
• Log P: 1.7898891
• Molar Refractivity: 89.8488 cm^3
• Polarizability: 36.34464 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.76
• LOG S: -3.95
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4