3-[1-(methylamino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 269068
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1cc(C(NC)C)ccc1)N
• Canonical SMILES: CNC(c1cccc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7(11-2)8-4-3-5-9(6-8)14(10,12)13/h3-7,11H,1-2H3,(H2,10,12,13)
• InChIKey: LQJZTOQTNYSZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(methylamino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[1-(methylamino)ethyl]benzenesulfonamide
• Synonyms: 3-[1-(methylamino)ethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12179550
• PubChem SID: 164324978
• PubChem CID: 43393743

CALCULATED PROPERTIES

• Acid pKa: 10.214711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5150564
• LogD (pH = 7.4): -1.0977254
• Log P: 0.31781638
• Molar Refractivity: 55.8827 cm^3
• Polarizability: 22.651337 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%