N-[2-(N-methylmethanesulfonamido)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 501891
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: S(=O)(=O)(N(CCNC(=O)c1[nH]c(cc1)c1ccccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-18(22(2,20)21)11-10-16-15(19)14-9-8-13(17-14)12-6-4-3-5-7-12/h3-9,17H,10-11H2,1-2H3,(H,16,19)
• InChIKey: YPKOWEUGDGKQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-phenyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.529489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35525146
• LogD (pH = 7.4): 0.35524875
• Log P: 0.35525158
• Molar Refractivity: 85.5744 cm^3
• Polarizability: 34.48564 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.35
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 5