3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 759734
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H22N4O3S/c19-16-7-11-22(13-16)26(24,25)17-3-1-2-15(12-17)18(23)21-10-6-14-4-8-20-9-5-14/h1-5,8-9,12,16H,6-7,10-11,13,19H2,(H,21,23)
• InChIKey: QEHWCEOKMMPYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-(2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0399613
• LogD (pH = 7.4): -1.8726584
• Log P: 0.047625028
• Molar Refractivity: 99.7115 cm^3
• Polarizability: 38.99264 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -2.24
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5