N-tert-butyl-3-(3-methanesulfonamidopropanamido)-2-methylbenzamide

• ChemBase ID: 468101
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(NCCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-11-12(15(21)19-16(2,3)4)7-6-8-13(11)18-14(20)9-10-17-24(5,22)23/h6-8,17H,9-10H2,1-5H3,(H,18,20)(H,19,21)
• InChIKey: MLYOCILVPGNKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(3-methanesulfonamidopropanamido)-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-3-(3-methanesulfonamidopropanamido)-2-methylbenzamide
• Synonyms: N-(tert-butyl)-2-methyl-3-({3-[(methylsulfonyl)amino]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.216196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.47942093
• LogD (pH = 7.4): 0.47936314
• Log P: 0.47942188
• Molar Refractivity: 94.8468 cm^3
• Polarizability: 36.222507 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -2.13
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6