2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)thiophene-3-sulfonamide

• ChemBase ID: 660962
• Molecular Formular: C13H18N2O3S2
• Molecular Mass: 314.42362
• Monoisotopic Mass: 314.07588445
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C13H18N2O3S2/c1-2-3-5-10-6-4-8-15(10)13(16)12-11(7-9-19-12)20(14,17)18/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,14,17,18)
• InChIKey: SHXXMLVUOZLFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)thiophene-3-sulfonamide
• IUPAC Traditional name: 2-(2-butyl-2,5-dihydropyrrole-1-carbonyl)thiophene-3-sulfonamide
• Synonyms: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]thiophene-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.987201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9739506
• LogD (pH = 7.4): 1.9642628
• Log P: 1.9740759
• Molar Refractivity: 80.472 cm^3
• Polarizability: 30.967833 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: 1.2
• LOG S: -2.52
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5