N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 77737
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: N[C@@H](c1ccccc1)[C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]([C@H](c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1
• InChIKey: UOPFIWYXBIHPIP-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
• Synonyms: (1R,2R)-1,2-Diamino-1,2-diphenyl-N1-(4-methylsulphonyl)ethane; N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulphonamide; (1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine; (1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine; (1S,2S)-N-(4-Toluenesulfonyl)-1,2-diphenylethylene-1,2-diaMine; (1S,2S)-(+)-N-对甲苯磺酰基-1,2-二苯基乙二胺; (1S,2S)-N-(对甲苯磺酰)-1,2-二苯基乙二胺

Database IDs

• CAS Number: 167316-27-0; 144222-34-4
• MDL Number: MFCD03095684; MFCD02093428
• PubChem SID: 162042606; 24871942
• PubChem CID: 6612782

CALCULATED PROPERTIES

• Acid pKa: 9.844189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3080577
• LogD (pH = 7.4): 2.8312573
• Log P: 3.834479
• Molar Refractivity: 104.6692 cm^3
• Polarizability: 41.771095 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131 °C(lit.); 128-131°C
• Optical Rotation: [α]20/D +35°, c = 1 in chloroform

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SO2NHCH(C6H5)CH(C6H5)NH2

DETAILS

Sigma Aldrich - 484342

Packaging
1 g in glass bottle