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

• ChemBase ID: 252691
• Molecular Formular: C9H7ClN2O4S
• Molecular Mass: 274.68088
• Monoisotopic Mass: 273.98150539
• SMILES: S(=O)(=O)(c1cc2NC(=O)CC(=O)Nc2cc1)Cl
• Canonical SMILES: O=C1CC(=O)Nc2c(N1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O4S/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)
• InChIKey: FOMGZBPQPAFTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444493
• PubChem SID: 164308601
• PubChem CID: 16227384

CALCULATED PROPERTIES

• Acid pKa: 3.7439337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.23716
• LogD (pH = 7.4): -2.547492
• Log P: 0.51054376
• Molar Refractivity: 63.6786 cm^3
• Polarizability: 23.77732 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): -1.869

Product Information

• Purity: 95%