4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonamide

• ChemBase ID: 235444
• Molecular Formular: C10H11N3O4S
• Molecular Mass: 269.27704
• Monoisotopic Mass: 269.04702685
• SMILES: C1(=O)NC(=O)CCN1c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N3O4S/c11-18(16,17)8-3-1-7(2-4-8)13-6-5-9(14)12-10(13)15/h1-4H,5-6H2,(H2,11,16,17)(H,12,14,15)
• InChIKey: RETSOPIJQHJRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzenesulfonamide
• Synonyms: 4-(2,4-dioxo-1,3-diazinan-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD22196397
• PubChem SID: 164291354
• PubChem CID: 71755513

CALCULATED PROPERTIES

• Acid pKa: 10.173984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7255507
• LogD (pH = 7.4): -0.7261978
• Log P: -0.7255424
• Molar Refractivity: 62.5777 cm^3
• Polarizability: 24.796148 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.024

Product Information

• Purity: 95%