N-(but-3-en-1-yl)-N-ethyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 83536
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(CCC=C)CC
• Canonical SMILES: C=CCCN(S(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C13H19NO2S/c1-4-6-11-14(5-2)17(15,16)13-9-7-12(3)8-10-13/h4,7-10H,1,5-6,11H2,2-3H3
• InChIKey: BRKISIWPCZOBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-3-en-1-yl)-N-ethyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(but-3-en-1-yl)-N-ethyl-4-methylbenzenesulfonamide
• Synonyms: N1-but-3-enyl-N1-ethyl-4-methylbenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00101976
• PubChem SID: 162070653
• PubChem CID: 2780469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.916769
• LogD (pH = 7.4): 2.916769
• Log P: 2.916769
• Molar Refractivity: 71.7168 cm^3
• Polarizability: 28.168531 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true