2-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}acetic acid

• ChemBase ID: 59891
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: S(=O)(=O)(N1CC(C(=O)NCC(=O)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H20N2O6S/c1-23-12-4-6-13(7-5-12)24(21,22)17-8-2-3-11(10-17)15(20)16-9-14(18)19/h4-7,11H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
• InChIKey: MUDSCLRPQZSCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}acetic acid
• IUPAC Traditional name: {[1-(4-methoxybenzenesulfonyl)piperidin-3-yl]formamido}acetic acid
• Synonyms: N-({1-[(4-Methoxyphenyl)sulfonyl]piperidin-3-yl}carbonyl)glycine

Database IDs

• MDL Number: MFCD08743426
• PubChem SID: 162064654
• PubChem CID: 17586081

CALCULATED PROPERTIES

• Acid pKa: 3.062448
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4126613
• LogD (pH = 7.4): -3.4740021
• Log P: -0.007307683
• Molar Refractivity: 85.5039 cm^3
• Polarizability: 33.998745 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false