N,N-diethyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 287449
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: O=S(=O)(c1ccc(C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
• InChIKey: AOJBACHWNDMRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-methylbenzenesulfonamide
• Synonyms: N,N-Diethyl-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 649-15-0
• MDL Number: MFCD00059369
• PubChem SID: 180672980
• PubChem CID: 69539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.253666
• LogD (pH = 7.4): 2.253666
• Log P: 2.253666
• Molar Refractivity: 62.5477 cm^3
• Polarizability: 24.728796 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%