4-(2,4-dioxoimidazolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 235443
• Molecular Formular: C9H9N3O4S
• Molecular Mass: 255.25046
• Monoisotopic Mass: 255.03137678
• SMILES: C1(=O)NC(=O)CN1c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H9N3O4S/c10-17(15,16)7-3-1-6(2-4-7)12-5-8(13)11-9(12)14/h1-4H,5H2,(H2,10,15,16)(H,11,13,14)
• InChIKey: RGDGMJQCBIWDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)benzenesulfonamide
• Synonyms: 4-(2,4-dioxoimidazolidin-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22196396
• PubChem SID: 164291353
• PubChem CID: 71755512

CALCULATED PROPERTIES

• Acid pKa: 9.034466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9626797
• LogD (pH = 7.4): -0.9723424
• Log P: -0.96255517
• Molar Refractivity: 57.8783 cm^3
• Polarizability: 22.97893 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.003

Product Information

• Purity: 95%