2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamido)acetic acid

• ChemBase ID: 237742
• Molecular Formular: C10H10N2O5S2
• Molecular Mass: 302.3268
• Monoisotopic Mass: 302.00311343
• SMILES: S(=O)(=O)(c1cc2NC(=O)CSc2cc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2
• InChI: InChI=1S/C10H10N2O5S2/c13-9-5-18-8-2-1-6(3-7(8)12-9)19(16,17)11-4-10(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: KNJYUNQQCFAMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamido)acetic acid
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzothiazine-6-sulfonamidoacetic acid
• Synonyms: {[(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06350984
• PubChem SID: 164293652
• PubChem CID: 3867402

CALCULATED PROPERTIES

• Acid pKa: 2.6050153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2680733
• LogD (pH = 7.4): -3.970515
• Log P: -0.4631414
• Molar Refractivity: 70.4076 cm^3
• Polarizability: 27.203749 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%