3-cyano-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 248848
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: S(=O)(=O)(c1cc(C#N)ccc1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10N2O2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
• InChIKey: XXZJKIAEWPTBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-cyano-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-cyano-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08873612
• PubChem SID: 164304758
• PubChem CID: 8467960

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: 21.137774 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%