1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 276645
• Molecular Formular: C13H21ClN2O4S
• Molecular Mass: 336.83484
• Monoisotopic Mass: 336.09105584
• SMILES: S(=O)(=O)(N1CCC(CC1)N)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C13H20N2O4S.ClH/c1-18-12-4-3-11(9-13(12)19-2)20(16,17)15-7-5-10(14)6-8-15;/h3-4,9-10H,5-8,14H2,1-2H3;1H
• InChIKey: XSBWUTCBIZINBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(3,4-dimethoxybenzene)sulfonyl]piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD19382256
• PubChem SID: 164332555
• PubChem CID: 53530988

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0952938
• LogD (pH = 7.4): -2.5249612
• Log P: -0.07753602
• Molar Refractivity: 76.3175 cm^3
• Polarizability: 30.683311 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%