2-(4-aminopiperidin-1-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 265217
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(c1c(N2CCC(CC2)N)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1N1CCC(CC1)N
• InChI: InChI=1S/C12H19N3O2S/c1-14-18(16,17)12-5-3-2-4-11(12)15-8-6-10(13)7-9-15/h2-5,10,14H,6-9,13H2,1H3
• InChIKey: HWADIQFEUCDBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperidin-1-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-(4-aminopiperidin-1-yl)-N-methylbenzenesulfonamide
• Synonyms: 2-(4-aminopiperidin-1-yl)-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11981239
• PubChem SID: 164321127
• PubChem CID: 43383423

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.3482716
• Log P: -0.28576806
• Molar Refractivity: 72.923 cm^3
• Polarizability: 28.59648 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.595293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8966308

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%