2-(N-methyl3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)acetic acid

• ChemBase ID: 254001
• Molecular Formular: C12H15NO6S
• Molecular Mass: 301.3156
• Monoisotopic Mass: 301.06200821
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C12H15NO6S/c1-13(8-12(14)15)20(16,17)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
• InChIKey: JGVGNJOKUPLOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)acetic acid
• Synonyms: [(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09403776
• PubChem SID: 164309911
• PubChem CID: 17485415

CALCULATED PROPERTIES

• Acid pKa: 2.6215475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.713772
• LogD (pH = 7.4): -3.4279563
• Log P: 0.07770429
• Molar Refractivity: 69.9167 cm^3
• Polarizability: 27.96215 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%