2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 719937
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(S(=O)(=O)C)ccc1C
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-4-5-7-14-8-6-11-19(14)17(20)18-16-12-15(23(3,21)22)10-9-13(16)2/h6,8-10,12,14H,4-5,7,11H2,1-3H3,(H,18,20)
• InChIKey: OMTDNBLQPQQMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(5-methanesulfonyl-2-methylphenyl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-[2-methyl-5-(methylsulfonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.958231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8624182
• LogD (pH = 7.4): 2.862417
• Log P: 2.8624182
• Molar Refractivity: 94.9303 cm^3
• Polarizability: 36.012905 Å^3
• Polar Surface Area: 66.48 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: 1.75
• LOG S: -3.15
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5