4-cyano-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 258279
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C9H10N2O2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
• InChIKey: GQEHYPHMHNSIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-cyano-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00510133
• PubChem SID: 164314189
• PubChem CID: 676601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8827249
• LogD (pH = 7.4): 0.8827249
• Log P: 0.8827249
• Molar Refractivity: 53.7309 cm^3
• Polarizability: 21.137985 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%