4-methyl-N-[2-(4-methylbenzenesulfonamido)ethyl]benzene-1-sulfonamide

• ChemBase ID: 137136
• Molecular Formular: C16H20N2O4S2
• Molecular Mass: 368.471
• Monoisotopic Mass: 368.08644913
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H20N2O4S2/c1-13-3-7-15(8-4-13)23(19,20)17-11-12-18-24(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
• InChIKey: HOFGETLODCEHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(4-methylbenzenesulfonamido)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[2-(4-methylbenzenesulfonamido)ethyl]benzenesulfonamide
• Synonyms: N,N′-Di-p-tosylethylenediamine; N,N′-二对甲苯磺酰乙二胺

Database IDs

• CAS Number: 4403-78-5
• MDL Number: MFCD00025993
• PubChem SID: 162231401
• PubChem CID: 95237

CALCULATED PROPERTIES

• Acid pKa: 10.098888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4612134
• LogD (pH = 7.4): 2.460454
• Log P: 2.4612231
• Molar Refractivity: 94.3386 cm^3
• Polarizability: 37.71102 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XT5748000
• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H20N2O4S2