N-benzyl-N-ethylaminosulfonamide

• ChemBase ID: 265883
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(N(Cc1ccccc1)CC)N
• Canonical SMILES: CCN(S(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C9H14N2O2S/c1-2-11(14(10,12)13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,10,12,13)
• InChIKey: IPWRQLZDRJIBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethylaminosulfonamide
• IUPAC Traditional name: N-benzyl-N-ethylaminosulfonamide
• Synonyms: N-benzyl-N-ethylaminosulfonamide

Database IDs

• MDL Number: MFCD11205204
• PubChem SID: 164321793
• PubChem CID: 43132034

CALCULATED PROPERTIES

• Acid pKa: 11.255796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5373286
• LogD (pH = 7.4): 0.5372757
• Log P: 0.53732926
• Molar Refractivity: 55.9962 cm^3
• Polarizability: 22.691015 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%