N-tert-butyl-4-chloro-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 236280
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NC(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H13ClN2O4S/c1-10(2,3)12-18(16,17)7-4-5-8(11)9(6-7)13(14)15/h4-6,12H,1-3H3
• InChIKey: XNICQKNRODLDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-chloro-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-tert-butyl-4-chloro-3-nitrobenzenesulfonamide
• Synonyms: N-(tert-butyl)-4-chloro-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01489550
• PubChem SID: 164292190
• PubChem CID: 296613

CALCULATED PROPERTIES

• Acid pKa: 9.175167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4008598
• LogD (pH = 7.4): 2.394544
• Log P: 2.4009411
• Molar Refractivity: 69.0477 cm^3
• Polarizability: 26.898355 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.168

Product Information

• Purity: 95%