2-{N-methyl-1-[4-(morpholine-4-sulfonyl)phenyl]formamido}acetic acid

• ChemBase ID: 113892
• Molecular Formular: C14H18N2O6S
• Molecular Mass: 342.36752
• Monoisotopic Mass: 342.08855731
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)N(CC(=O)O)C)cc1
• Canonical SMILES: OC(=O)CN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C14H18N2O6S/c1-15(10-13(17)18)14(19)11-2-4-12(5-3-11)23(20,21)16-6-8-22-9-7-16/h2-5H,6-10H2,1H3,(H,17,18)
• InChIKey: UFOXZFIVYHTHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-methyl-1-[4-(morpholine-4-sulfonyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {N-methyl-1-[4-(morpholine-4-sulfonyl)phenyl]formamido}acetic acid
• Synonyms: N-Methyl-N-[4-(morpholin-4-ylsulfonyl)benzoyl]glycine

Database IDs

• MDL Number: MFCD03723713
• PubChem SID: 162098944
• PubChem CID: 2050012

CALCULATED PROPERTIES

• Acid pKa: 2.70789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1357288
• LogD (pH = 7.4): -3.9164937
• Log P: -0.415896
• Molar Refractivity: 82.0402 cm^3
• Polarizability: 31.989067 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.781

Product Information

• Purity: 95+%