4-methyl-N-[2-(methylamino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 284440
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCNC
• Canonical SMILES: CNCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H16N2O2S/c1-9-3-5-10(6-4-9)15(13,14)12-8-7-11-2/h3-6,11-12H,7-8H2,1-2H3
• InChIKey: HLYVWZHMJOYQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(methylamino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
• Synonyms: 4-methyl-N-[2-(methylamino)ethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16837637
• PubChem SID: 180669971
• PubChem CID: 12673073

CALCULATED PROPERTIES

• Acid pKa: 10.416173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0844595
• LogD (pH = 7.4): -0.61082256
• Log P: 0.7886639
• Molar Refractivity: 60.8782 cm^3
• Polarizability: 24.418402 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%