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

• ChemBase ID: 113894
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(C(=O)N(CC(=O)O)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1)CC(=O)O
• InChI: InChI=1S/C14H18N2O5S/c1-15(10-13(17)18)14(19)11-4-6-12(7-5-11)22(20,21)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,18)
• InChIKey: WWWLVQPTOBEVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03723509
• PubChem SID: 162098901
• PubChem CID: 891486

CALCULATED PROPERTIES

• Acid pKa: 2.7081697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5111947
• LogD (pH = 7.4): -3.2921777
• Log P: 0.20840192
• Molar Refractivity: 80.5067 cm^3
• Polarizability: 31.23921 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.185

Product Information

• Purity: 95+%