4-amino-N-ethyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 114621
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C9H14N2O2S/c1-3-11(2)14(12,13)9-6-4-8(10)5-7-9/h4-7H,3,10H2,1-2H3
• InChIKey: RNUAVRNGQSIXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-ethyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-ethyl-N-methylbenzenesulfonamide
• Synonyms: 4-Amino-N-ethyl-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06496311
• PubChem SID: 162099552
• PubChem CID: 4736782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55419505
• LogD (pH = 7.4): 0.5545067
• Log P: 0.5545107
• Molar Refractivity: 57.4583 cm^3
• Polarizability: 22.27825 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.321

Product Information

• Purity: 95+%