N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 144240
• Molecular Formular: C27H34N2O2S
• Molecular Mass: 450.63606
• Monoisotopic Mass: 450.23409934
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](c1c(cc(cc1C)C)C)[C@H](c1c(cc(cc1C)C)C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]([C@H](c1c(C)cc(cc1C)C)N)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1
• InChIKey: XAXZXGHDWDUHFH-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide
• Synonyms: (1S,2S)-N-p-Tosyl-1,2-dimesitylethylenediamine

Database IDs

• CAS Number: 1293946-41-4
• MDL Number: MFCD18785728
• PubChem SID: 162238456
• PubChem CID: 71311049

CALCULATED PROPERTIES

• Acid pKa: 10.3836155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3432217
• LogD (pH = 7.4): 5.813413
• Log P: 7.0130854
• Molar Refractivity: 134.9164 cm^3
• Polarizability: 52.367645 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-174 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C27H34N2O2S

DETAILS

Sigma Aldrich - 732192

Packaging
250 mg in glass bottle