N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 766950
• Molecular Formular: C19H25N3O4S2
• Molecular Mass: 423.5495
• Monoisotopic Mass: 423.1286483
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)CNS(=O)(=O)c1cccs1)C)C(=O)C
• InChI: InChI=1S/C19H25N3O4S2/c1-12-17(13(2)21-18(12)14(3)23)19(24)22-8-4-6-15(11-22)10-20-28(25,26)16-7-5-9-27-16/h5,7,9,15,20-21H,4,6,8,10-11H2,1-3H3
• InChIKey: FLQXHUZFGVWARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-{[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• Synonyms: N-({1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6297448
• LogD (pH = 7.4): 1.6148982
• Log P: 1.6299384
• Molar Refractivity: 109.7203 cm^3
• Polarizability: 42.105736 Å^3
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -5.11
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 5