2-amino-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 263297
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1c(N)cccc1)NC(C)(C)C
• Canonical SMILES: Nc1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-10(2,3)12-15(13,14)9-7-5-4-6-8(9)11/h4-7,12H,11H2,1-3H3
• InChIKey: ILPLPDHFRANPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-tert-butylbenzenesulfonamide
• Synonyms: 2-amino-N-tert-butylbenzene-1-sulfonamide; 2-Amino-N-(tert-butyl)benzenesulfonamide

Database IDs

• CAS Number: 954268-81-6
• MDL Number: MFCD09738049
• PubChem SID: 164319207
• PubChem CID: 16791254

CALCULATED PROPERTIES

• Acid pKa: 10.504107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0279393
• LogD (pH = 7.4): 1.0276831
• Log P: 1.0279863
• Molar Refractivity: 61.6186 cm^3
• Polarizability: 24.116858 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%; 95+%