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

• ChemBase ID: 278018
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C11H18N2O3S/c1-11(2,3)13-17(14,15)8-5-6-10(16-4)9(12)7-8/h5-7,13H,12H2,1-4H3
• InChIKey: INIHWKGRTSZSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-4-methoxybenzenesulfonamide
• Synonyms: 3-amino-N-tert-butyl-4-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900857
• PubChem SID: 164333928
• PubChem CID: 17608955

CALCULATED PROPERTIES

• Acid pKa: 10.500383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.869908
• LogD (pH = 7.4): 0.8700048
• Log P: 0.8703151
• Molar Refractivity: 68.0818 cm^3
• Polarizability: 26.65294 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%