2-(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamido)acetic acid

• ChemBase ID: 279734
• Molecular Formular: C11H11N3O6S
• Molecular Mass: 313.28654
• Monoisotopic Mass: 313.03685609
• SMILES: S(=O)(=O)(c1cc2NC(=O)CC(=O)Nc2cc1)NCC(=O)O
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C11H11N3O6S/c15-9-4-10(16)14-8-3-6(1-2-7(8)13-9)21(19,20)12-5-11(17)18/h1-3,12H,4-5H2,(H,13,15)(H,14,16)(H,17,18)
• InChIKey: NABPJDUNLQHJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamido)acetic acid
• IUPAC Traditional name: 2,4-dioxo-3,5-dihydro-1H-1,5-benzodiazepine-7-sulfonamidoacetic acid
• Synonyms: {[(2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-7-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08444835
• PubChem SID: 164335644
• PubChem CID: 16228272

CALCULATED PROPERTIES

• Acid pKa: 2.595997
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.9963956
• LogD (pH = 7.4): -7.7783375
• Log P: -1.1280692
• Molar Refractivity: 72.6236 cm^3
• Polarizability: 27.294186 Å^3
• Polar Surface Area: 141.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.932

Product Information

• Purity: 95%