2-(aminomethyl)-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 264420
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(NC(C)(C)C)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-11(2,3)13-16(14,15)10-7-5-4-6-9(10)8-12/h4-7,13H,8,12H2,1-3H3
• InChIKey: ARJLJEDVAZLVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-(aminomethyl)-N-tert-butylbenzenesulfonamide
• Synonyms: 2-(aminomethyl)-N-tert-butylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09730918
• PubChem SID: 164320330
• PubChem CID: 16784186

CALCULATED PROPERTIES

• Acid pKa: 10.013501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7712508
• LogD (pH = 7.4): -0.21798886
• Log P: 0.8002607
• Molar Refractivity: 65.3916 cm^3
• Polarizability: 26.329039 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%