1-(4-aminophenyl)-N-(3-methylbutyl)methanesulfonamide

• ChemBase ID: 243139
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(NCCC(C)C)Cc1ccc(N)cc1
• Canonical SMILES: CC(CCNS(=O)(=O)Cc1ccc(cc1)N)C
• InChI: InChI=1S/C12H20N2O2S/c1-10(2)7-8-14-17(15,16)9-11-3-5-12(13)6-4-11/h3-6,10,14H,7-9,13H2,1-2H3
• InChIKey: GCWOHABDPGYRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-N-(3-methylbutyl)methanesulfonamide
• IUPAC Traditional name: 1-(4-aminophenyl)-N-(3-methylbutyl)methanesulfonamide
• Synonyms: 1-(4-aminophenyl)-N-(3-methylbutyl)methanesulfonamide

Database IDs

• MDL Number: MFCD11116936
• PubChem SID: 164299049
• PubChem CID: 28553224

CALCULATED PROPERTIES

• Acid pKa: 11.120618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3291634
• LogD (pH = 7.4): 1.3467776
• Log P: 1.3470811
• Molar Refractivity: 70.8226 cm^3
• Polarizability: 27.825169 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%