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

• ChemBase ID: 152615
• Molecular Formular: C25H31N3O6S3
• Molecular Mass: 565.72514
• Monoisotopic Mass: 565.13749873
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCN(CCNS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O6S3/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24/h4-15,26-27H,16-19H2,1-3H3
• InChIKey: OCDIAWYQMCPHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-{N-[2-(4-methylbenzenesulfonamido)ethyl]4-methylbenzenesulfonamido}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-(2-{N-[2-(4-methylbenzenesulfonamido)ethyl]4-methylbenzenesulfonamido}ethyl)benzenesulfonamide
• Synonyms: N,N′,N′′-Tritosyldiethylenetriamine; 4-Methyl-N,N-bis(2-(4-methylphenylsulfonamido)ethyl)benzenesulfonamide; N,N′,N′′-三(对甲苯磺酰)二乙撑三胺

Database IDs

• CAS Number: 56187-04-3
• EC Number: 413-300-5
• MDL Number: MFCD00015623
• Beilstein Number: 1277399
• PubChem SID: 162246760; 24889885
• PubChem CID: 316685

CALCULATED PROPERTIES

• Acid pKa: 10.098858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8297386
• LogD (pH = 7.4): 3.828979
• Log P: 3.8297484
• Molar Refractivity: 145.4201 cm^3
• Polarizability: 58.04151 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 172-176 °C; 172-176 °C(lit.)

Safety Information

• German water hazard class: 1
• Risk Statements: 53
• Safety Statements: 61
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; 95+%
• Linear Formula: (CH3C6H4SO2NHCH2CH2)2NSO2C6H4CH3

DETAILS

Sigma Aldrich - 93433

Other Notes
Building block for the synthesis of polyaza macrocycles1
Packaging
10 g in glass bottle