N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 588435
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CNC1)O)c1ccc(C(=O)N2CCNCC2)cc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NS(=O)(=O)c1ccc(cc1)C(=O)N1CCNCC1
• InChI: InChI=1S/C15H22N4O4S/c20-14-10-17-9-13(14)18-24(22,23)12-3-1-11(2-4-12)15(21)19-7-5-16-6-8-19/h1-4,13-14,16-18,20H,5-10H2/t13-,14-/m1/s1
• InChIKey: PATNTMJOIRNION-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-(piperazine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-4-(1-piperazinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949247
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.909713
• LogD (pH = 7.4): -3.8312318
• Log P: -1.9049991
• Molar Refractivity: 89.1279 cm^3
• Polarizability: 35.45427 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -2.22
• LOG S: -1.2
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 3