4-amino-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 236266
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S(=O)(=O)(N(C1CCN(CC1)C)C)c1ccc(N)cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)N)C1CCN(CC1)C
• InChI: InChI=1S/C13H21N3O2S/c1-15-9-7-12(8-10-15)16(2)19(17,18)13-5-3-11(14)4-6-13/h3-6,12H,7-10,14H2,1-2H3
• InChIKey: CRAQXCBPWLBWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
• Synonyms: 4-amino-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD06358021
• PubChem SID: 164292176
• PubChem CID: 2513318

CALCULATED PROPERTIES

• Molar Refractivity: 78.1608 cm^3
• Polarizability: 30.433228 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.038376
• LogD (pH = 7.4): -0.3107386
• Log P: 0.2245089

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%