4-amino-N-benzyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 21513
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H16N2O2S/c1-16(11-12-5-3-2-4-6-12)19(17,18)14-9-7-13(15)8-10-14/h2-10H,11,15H2,1H3
• InChIKey: WRHRPSBTFMCMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03306016
• PubChem SID: 160984820
• PubChem CID: 832628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9218714
• LogD (pH = 7.4): 1.9221721
• Log P: 1.9221759
• Molar Refractivity: 77.3223 cm^3
• Polarizability: 30.011236 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%