3-({1-[(5-ethylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 469329
• Molecular Formular: C18H22N2O3S2
• Molecular Mass: 378.50888
• Monoisotopic Mass: 378.10718457
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H22N2O3S2/c1-2-16-6-7-17(24-16)25(22,23)20-9-8-14(12-20)10-13-4-3-5-15(11-13)18(19)21/h3-7,11,14H,2,8-10,12H2,1H3,(H2,19,21)
• InChIKey: XOFBMQJLIZLEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(5-ethylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-{[1-(5-ethylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(5-ethyl-2-thienyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2632787
• LogD (pH = 7.4): 3.2632794
• Log P: 3.2632794
• Molar Refractivity: 99.6423 cm^3
• Polarizability: 38.823402 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.5
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5