3-amino-N-tert-butyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 278025
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1c(c(N)ccc1)C)NC(C)(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1C)N)(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-8-9(12)6-5-7-10(8)16(14,15)13-11(2,3)4/h5-7,13H,12H2,1-4H3
• InChIKey: DCECLFFOFYEAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-2-methylbenzenesulfonamide
• Synonyms: 3-amino-N-tert-butyl-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11121573
• PubChem SID: 164333935
• PubChem CID: 29541590

CALCULATED PROPERTIES

• Acid pKa: 10.443665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5409455
• LogD (pH = 7.4): 1.5410541
• Log P: 1.5414077
• Molar Refractivity: 66.6598 cm^3
• Polarizability: 25.878302 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%