2-(N-methyl3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)acetic acid

• ChemBase ID: 35083
• Molecular Formular: C11H12N2O6S
• Molecular Mass: 300.28778
• Monoisotopic Mass: 300.04160711
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C
• InChI: InChI=1S/C11H12N2O6S/c1-12(6-10(14)15)20(17,18)7-3-4-8-9(5-7)19-11(16)13(8)2/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: ASNQSIBASOFEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamido)acetic acid
• Synonyms: {Methyl[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD12027242
• PubChem SID: 160998390
• PubChem CID: 25219618

CALCULATED PROPERTIES

• Acid pKa: 2.500097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1608744
• LogD (pH = 7.4): -3.7842903
• Log P: -0.2729411
• Molar Refractivity: 67.416 cm^3
• Polarizability: 26.709711 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false