N-{2-[1-(methylamino)ethyl]phenyl}propane-1-sulfonamide

• ChemBase ID: 247439
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(Nc1c(C(NC)C)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccccc1C(NC)C
• InChI: InChI=1S/C12H20N2O2S/c1-4-9-17(15,16)14-12-8-6-5-7-11(12)10(2)13-3/h5-8,10,13-14H,4,9H2,1-3H3
• InChIKey: NJUSVIUNIXKBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(methylamino)ethyl]phenyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{2-[1-(methylamino)ethyl]phenyl}propane-1-sulfonamide
• Synonyms: N-{2-[1-(methylamino)ethyl]phenyl}propane-1-sulfonamide

Database IDs

• MDL Number: MFCD12422769
• PubChem SID: 164303349
• PubChem CID: 43508182

CALCULATED PROPERTIES

• Acid pKa: 9.685115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7997609
• LogD (pH = 7.4): -0.61254257
• Log P: 0.7474454
• Molar Refractivity: 69.8044 cm^3
• Polarizability: 28.201069 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.126

Product Information

• Purity: 95%