methyl 2-(N-phenylmethanesulfonamido)acetate

• ChemBase ID: 123926
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(N(CC(=O)OC)c1ccccc1)C
• Canonical SMILES: COC(=O)CN(S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C10H13NO4S/c1-15-10(12)8-11(16(2,13)14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: YCZPEDRFLHGTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(N-phenylmethanesulfonamido)acetate
• IUPAC Traditional name: methyl 2-(N-phenylmethanesulfonamido)acetate
• Synonyms: methyl 2-(N-phenylmethylsulfonamido)acetate

Database IDs

• PubChem SID: 162218279
• PubChem CID: 802612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19393843
• LogD (pH = 7.4): 0.19393843
• Log P: 0.19393843
• Molar Refractivity: 58.4916 cm^3
• Polarizability: 23.827236 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true