3-amino-N-tert-butyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 277986
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)NC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-8-5-6-9(7-10(8)12)16(14,15)13-11(2,3)4/h5-7,13H,12H2,1-4H3
• InChIKey: HTMQUHOLQCXNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-4-methylbenzenesulfonamide
• Synonyms: 3-amino-N-tert-butyl-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900854
• PubChem SID: 164333896
• PubChem CID: 24270956

CALCULATED PROPERTIES

• Acid pKa: 10.459116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5410964
• LogD (pH = 7.4): 1.5410682
• Log P: 1.5414077
• Molar Refractivity: 66.6598 cm^3
• Polarizability: 25.876892 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%