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

• ChemBase ID: 49422
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)NC(C)(C)C
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C10H15ClN2O2S/c1-10(2,3)13-16(14,15)7-4-5-8(11)9(12)6-7/h4-6,13H,12H2,1-3H3
• InChIKey: OJXBKPLJCSBPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-4-chlorobenzenesulfonamide
• Synonyms: 3-Amino-N-(tert-butyl)-4-chlorobenzenesulfonamide

Database IDs

• MDL Number: MFCD09900856
• PubChem SID: 162054185
• PubChem CID: 24270958

CALCULATED PROPERTIES

• Acid pKa: 9.68661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6319889
• LogD (pH = 7.4): 1.6300477
• Log P: 1.632031
• Molar Refractivity: 66.4234 cm^3
• Polarizability: 26.033236 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