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

• ChemBase ID: 251182
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(C)ccc1N)CC
• InChI: InChI=1S/C11H18N2O2S/c1-4-13(5-2)16(14,15)11-8-9(3)6-7-10(11)12/h6-8H,4-5,12H2,1-3H3
• InChIKey: CFHNDLPTUAMFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725265
• PubChem SID: 164307092
• PubChem CID: 16226840

CALCULATED PROPERTIES

• Acid pKa: 18.37058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4246366
• LogD (pH = 7.4): 1.4247388
• Log P: 1.4247401
• Molar Refractivity: 67.2481 cm^3
• Polarizability: 25.877567 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%