3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 578142
• Molecular Formular: C17H21F3N2O3S
• Molecular Mass: 390.4204496
• Monoisotopic Mass: 390.1224982
• SMILES: S(=O)(=O)(N1C(C=CC1)CCCC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: CCCCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3S/c1-2-3-7-14-8-5-10-22(14)26(24,25)15-9-4-6-13(11-15)16(23)21-12-17(18,19)20/h4-6,8-9,11,14H,2-3,7,10,12H2,1H3,(H,21,23)
• InChIKey: XIMMUAFXSSXSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-(2-butyl-2,5-dihydropyrrol-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2399666
• LogD (pH = 7.4): 3.2399666
• Log P: 3.2399669
• Molar Refractivity: 93.9289 cm^3
• Polarizability: 35.24017 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.57
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7