3-amino-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 17508
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(S(=O)(=O)NC(C)(C)C)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9/h4-7,12H,11H2,1-3H3
• InChIKey: KLQVFEHOLLUULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butylbenzenesulfonamide
• Synonyms: 3-Amino-N-tert-butyl-benzenesulfonamide; 3-amino-N-(tert-butyl)benzenesulfonamide

Database IDs

• CAS Number: 608523-94-0
• MDL Number: MFCD06660528
• PubChem SID: 160980815
• PubChem CID: 3162838

CALCULATED PROPERTIES

• Acid pKa: 10.241899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.027617
• LogD (pH = 7.4): 1.0274285
• Log P: 1.0279863
• Molar Refractivity: 61.6186 cm^3
• Polarizability: 24.115189 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%