4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase ID: 551859
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O4S/c21-14-6-8-20(10-14)25(23,24)15-3-1-12(2-4-15)16(22)18-7-5-13-9-17-11-19-13/h1-4,9,11,14,21H,5-8,10H2,(H,17,19)(H,18,22)
• InChIKey: FRHXAPVYLAIIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxypyrrolidin-1-ylsulfonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• Synonyms: 4-[(3-hydroxy-1-pyrrolidinyl)sulfonyl]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.040447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5055659
• LogD (pH = 7.4): -0.76849395
• Log P: -0.7164673
• Molar Refractivity: 92.5879 cm^3
• Polarizability: 35.872253 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.92
• LOG S: -2.38
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5