N-[4-(2-aminoacetyl)-5-methoxy-2-phenoxyphenyl]methanesulfonamide hydrochloride

• ChemBase ID: 290196
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: CS(=O)(=O)Nc1cc(OC)c(C(=O)CN)cc1Oc1ccccc1.Cl
• Canonical SMILES: NCC(=O)c1cc(Oc2ccccc2)c(cc1OC)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C16H18N2O5S.ClH/c1-22-15-9-13(18-24(2,20)21)16(8-12(15)14(19)10-17)23-11-6-4-3-5-7-11;/h3-9,18H,10,17H2,1-2H3;1H
• InChIKey: NWUBXODWWYGUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-aminoacetyl)-5-methoxy-2-phenoxyphenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(2-aminoacetyl)-5-methoxy-2-phenoxyphenyl]methanesulfonamide hydrochloride
• Synonyms: N-(4-(2-Aminoacetyl)-5-methoxy-2-phenoxyphenyl)methanesulfonamide hydrochloride

Database IDs

• CAS Number: 149436-41-9
• PubChem SID: 180675727
• PubChem CID: 44181766

CALCULATED PROPERTIES

• Acid pKa: 6.733287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3177745
• LogD (pH = 7.4): -0.31743547
• Log P: -0.31986874
• Molar Refractivity: 89.2077 cm^3
• Polarizability: 35.61708 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%