4-[(3-acetamidopyrrolidin-1-yl)sulfonyl]-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 757898
• Molecular Formular: C15H21N3O5S
• Molecular Mass: 355.40934
• Monoisotopic Mass: 355.12019179
• SMILES: S(=O)(=O)(N1CC(NC(=O)C)CC1)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C15H21N3O5S/c1-11(20)17-13-6-8-18(10-13)24(22,23)14-4-2-12(3-5-14)15(21)16-7-9-19/h2-5,13,19H,6-10H2,1H3,(H,16,21)(H,17,20)
• InChIKey: UFRJFXHHJDTZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-acetamidopyrrolidin-1-yl)sulfonyl]-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-(3-acetamidopyrrolidin-1-ylsulfonyl)-N-(2-hydroxyethyl)benzamide
• Synonyms: 4-{[3-(acetylamino)-1-pyrrolidinyl]sulfonyl}-N-(2-hydroxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850439
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6190925
• LogD (pH = 7.4): -1.6190925
• Log P: -1.6190922
• Molar Refractivity: 88.2369 cm^3
• Polarizability: 34.395813 Å^3
• Polar Surface Area: 115.81 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: -1.0
• LOG S: -2.25
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5