2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide

• ChemBase ID: 279680
• Molecular Formular: C9H9N3O4S
• Molecular Mass: 255.25046
• Monoisotopic Mass: 255.03137678
• SMILES: S(=O)(=O)(c1cc2NC(=O)CC(=O)Nc2cc1)N
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)N
• InChI: InChI=1S/C9H9N3O4S/c10-17(15,16)5-1-2-6-7(3-5)12-9(14)4-8(13)11-6/h1-3H,4H2,(H,11,13)(H,12,14)(H2,10,15,16)
• InChIKey: XPRIVEDODHGKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
• IUPAC Traditional name: 2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepine-7-sulfonamide
• Synonyms: 2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide

Database IDs

• MDL Number: MFCD08444762
• PubChem SID: 164335590
• PubChem CID: 16228200

CALCULATED PROPERTIES

• Acid pKa: 3.9919708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.341982
• LogD (pH = 7.4): -3.8113258
• Log P: -0.82972854
• Molar Refractivity: 61.6423 cm^3
• Polarizability: 22.969898 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.315

Product Information

• Purity: 95%