1-(4-aminophenyl)-N-(prop-2-en-1-yl)methanesulfonamide

• ChemBase ID: 268684
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(NCC=C)Cc1ccc(N)cc1
• Canonical SMILES: C=CCNS(=O)(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C10H14N2O2S/c1-2-7-12-15(13,14)8-9-3-5-10(11)6-4-9/h2-6,12H,1,7-8,11H2
• InChIKey: ZWOOHPOSSATBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-N-(prop-2-en-1-yl)methanesulfonamide
• IUPAC Traditional name: 1-(4-aminophenyl)-N-(prop-2-en-1-yl)methanesulfonamide
• Synonyms: 1-(4-aminophenyl)-N-(prop-2-en-1-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD12791555
• PubChem SID: 164324594
• PubChem CID: 13286111

CALCULATED PROPERTIES

• Acid pKa: 11.601215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4492403
• LogD (pH = 7.4): 0.46715492
• Log P: 0.46741274
• Molar Refractivity: 61.5631 cm^3
• Polarizability: 23.904463 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%