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

• ChemBase ID: 113890
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H16N2O6S/c16-12(17)9-14-13(18)10-1-3-11(4-2-10)22(19,20)15-5-7-21-8-6-15/h1-4H,5-9H2,(H,14,18)(H,16,17)
• InChIKey: RDWZKCANUFCXOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971909
• PubChem SID: 162098786
• PubChem CID: 973623

CALCULATED PROPERTIES

• Acid pKa: 2.5822048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4629138
• LogD (pH = 7.4): -4.1472454
• Log P: -0.6395721
• Molar Refractivity: 77.1435 cm^3
• Polarizability: 30.171286 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.978

Product Information

• Purity: 95+%