4-amino-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 21531
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-10(2,3)12-15(13,14)9-6-4-8(11)5-7-9/h4-7,12H,11H2,1-3H3
• InChIKey: XEJAJZSTMLRDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-tert-butylbenzenesulfonamide
• Synonyms: 4-Amino-N-(tert-butyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03002128
• PubChem SID: 160984838
• PubChem CID: 832627

CALCULATED PROPERTIES

• Acid pKa: 10.919891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0276363
• LogD (pH = 7.4): 1.0278658
• Log P: 1.0279863
• Molar Refractivity: 61.6186 cm^3
• Polarizability: 24.11436 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false