5-amino-N,N-diethyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229482
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(N)ccc1C)CC
• InChI: InChI=1S/C11H18N2O2S/c1-4-13(5-2)16(14,15)11-8-10(12)7-6-9(11)3/h6-8H,4-5,12H2,1-3H3
• InChIKey: FNVYRAFIYQFRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N,N-diethyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N,N-diethyl-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N,N-diethyl-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701331
• PubChem SID: 164285392
• PubChem CID: 3643281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4232906
• LogD (pH = 7.4): 1.4247218
• Log P: 1.4247401
• Molar Refractivity: 67.2481 cm^3
• Polarizability: 25.87734 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 169°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%