2-butyl-N-(3-methanesulfonamidophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 529754
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(NS(=O)(=O)C)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-3-4-9-15-10-6-11-19(15)16(20)17-13-7-5-8-14(12-13)18-23(2,21)22/h5-8,10,12,15,18H,3-4,9,11H2,1-2H3,(H,17,20)
• InChIKey: RUIVUHABULVZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(3-methanesulfonamidophenyl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(3-methanesulfonamidophenyl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-{3-[(methylsulfonyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.82
• Polar Surface Area: 78.51 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.481599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8817873
• LogD (pH = 7.4): 1.8786534
• Log P: 1.8818275
• Molar Refractivity: 92.5687 cm^3
• Polarizability: 35.427376 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5