4-methyl-N,N-bis(prop-2-yn-1-yl)benzene-1-sulfonamide

• ChemBase ID: 309839
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(CC#C)CC#C
• Canonical SMILES: C#CCN(S(=O)(=O)c1ccc(cc1)C)CC#C
• InChI: InChI=1S/C13H13NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h1-2,6-9H,10-11H2,3H3
• InChIKey: NNPRNGRENISUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N,N-bis(prop-2-yn-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N,N-bis(prop-2-yn-1-yl)benzenesulfonamide
• Synonyms: 4-methyl-N,N-di-2-propyn-1-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD22575206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9962162
• LogD (pH = 7.4): 1.9962162
• Log P: 1.9962162
• Molar Refractivity: 68.2109 cm^3
• Polarizability: 26.219086 Å^3
• Polar Surface Area: 37.38 Å^2