N-[4-(3-methanesulfonamidopropanamido)-2-methylphenyl]pentanamide

• ChemBase ID: 718633
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(NCCC(=O)Nc1cc(c(NC(=O)CCCC)cc1)C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-4-5-6-15(20)19-14-8-7-13(11-12(14)2)18-16(21)9-10-17-24(3,22)23/h7-8,11,17H,4-6,9-10H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: IYWSUSODHZNANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methanesulfonamidopropanamido)-2-methylphenyl]pentanamide
• IUPAC Traditional name: N-[4-(3-methanesulfonamidopropanamido)-2-methylphenyl]pentanamide
• Synonyms: N-[2-methyl-4-({3-[(methylsulfonyl)amino]propanoyl}amino)phenyl]pentanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1784707
• Log P: 1.1785294
• Molar Refractivity: 95.758 cm^3
• Polarizability: 36.42007 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.216474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1785287

供应商提供(Chembridge)

• Log P: 1.1
• LOG S: -2.73
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3