1-(3-aminophenyl)-N-tert-butylmethanesulfonamide

• ChemBase ID: 263126
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(NC(C)(C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-11(2,3)13-16(14,15)8-9-5-4-6-10(12)7-9/h4-7,13H,8,12H2,1-3H3
• InChIKey: JQWPSYDCHUINPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-N-tert-butylmethanesulfonamide
• IUPAC Traditional name: 1-(3-aminophenyl)-N-tert-butylmethanesulfonamide
• Synonyms: (3-aminophenyl)-N-tert-butylmethanesulfonamide

Database IDs

• MDL Number: MFCD11621217
• PubChem SID: 164319036
• PubChem CID: 43255629

CALCULATED PROPERTIES

• Acid pKa: 11.983234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7725543
• LogD (pH = 7.4): 0.78988683
• Log P: 0.79012257
• Molar Refractivity: 66.206 cm^3
• Polarizability: 25.986572 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%