4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 616566
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O4S/c20-12-5-8-19(10-12)15(21)11-1-3-13(4-2-11)24(22,23)18-9-14-16-6-7-17-14/h1-4,6-7,12,18,20H,5,8-10H2,(H,16,17)
• InChIKey: ICACPTYTWWVZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5842204
• LogD (pH = 7.4): -0.98701406
• Log P: -0.9617855
• Molar Refractivity: 87.7377 cm^3
• Polarizability: 34.0439 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.94
• LOG S: -1.41
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4