N-{4-[(3,5-dioxopiperazin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 79998
• Molecular Formular: C12H13N3O5S
• Molecular Mass: 311.31372
• Monoisotopic Mass: 311.05759153
• SMILES: S(=O)(=O)(N1CC(=O)NC(=O)C1)c1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(=O)NC(=O)C1
• InChI: InChI=1S/C12H13N3O5S/c1-8(16)13-9-2-4-10(5-3-9)21(19,20)15-6-11(17)14-12(18)7-15/h2-5H,6-7H2,1H3,(H,13,16)(H,14,17,18)
• InChIKey: NKVOKSUESQNYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3,5-dioxopiperazin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: N-[4-(3,5-dioxopiperazin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: N1-{4-[(3,5-dioxopiperazino)sulphonyl]phenyl}acetamide

Database IDs

• CAS Number: 175201-44-2
• MDL Number: MFCD00218950
• PubChem SID: 162044761
• PubChem CID: 726637

CALCULATED PROPERTIES

• Acid pKa: 11.467097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3746834
• LogD (pH = 7.4): -1.3747196
• Log P: -1.3746829
• Molar Refractivity: 73.7859 cm^3
• Polarizability: 28.587278 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true