methyl 1-(4-aminobenzenesulfonyl)piperidine-3-carboxylate hydrochloride

• ChemBase ID: 250503
• Molecular Formular: C13H19ClN2O4S
• Molecular Mass: 334.81896
• Monoisotopic Mass: 334.07540578
• SMILES: S(=O)(=O)(N1CC(C(=O)OC)CCC1)c1ccc(N)cc1.Cl
• Canonical SMILES: COC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H18N2O4S.ClH/c1-19-13(16)10-3-2-8-15(9-10)20(17,18)12-6-4-11(14)5-7-12;/h4-7,10H,2-3,8-9,14H2,1H3;1H
• InChIKey: TZOJFFKPDIVLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-aminobenzenesulfonyl)piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(4-aminobenzenesulfonyl)piperidine-3-carboxylate hydrochloride
• Synonyms: methyl 1-[(4-aminophenyl)sulfonyl]piperidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD07352169
• PubChem SID: 164306413
• PubChem CID: 16258500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5723382
• LogD (pH = 7.4): 0.57261145
• Log P: 0.5726149
• Molar Refractivity: 75.7067 cm^3
• Polarizability: 29.732132 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%
• Salt Data: HCl