methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate

• ChemBase ID: 232508
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccc(C(=O)OC)cc2)cc1)N)N1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C19H22N2O5S/c1-25-19(22)14-5-7-15(8-6-14)26-18-10-9-16(13-17(18)20)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,20H2,1H3
• InChIKey: KHOIAHNAKYMANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate
• IUPAC Traditional name: methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate
• Synonyms: methyl 4-[2-amino-4-(piperidin-1-ylsulfonyl)phenoxy]benzoate

Database IDs

• MDL Number: MFCD04614723
• PubChem SID: 164288418
• PubChem CID: 3368161

CALCULATED PROPERTIES

• Acid pKa: 18.51934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.551814
• LogD (pH = 7.4): 2.551833
• Log P: 2.5518332
• Molar Refractivity: 103.1178 cm^3
• Polarizability: 40.002266 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.05

Product Information

• Purity: 95%