[(1R)-1-phenylethyl]({[(1R)-1-phenylethyl]sulfamoyl})amine

• ChemBase ID: 147403
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: C[C@H](c1ccccc1)NS(=O)(=O)N[C@H](C)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)NS(=O)(=O)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-13(15-9-5-3-6-10-15)17-21(19,20)18-14(2)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3/t13-,14-/m1/s1
• InChIKey: ZUMVQOILJDLACR-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-phenylethyl]({[(1R)-1-phenylethyl]sulfamoyl})amine
• IUPAC Traditional name: [(1R)-1-phenylethyl]({[(1R)-1-phenylethyl]sulfamoyl})amine
• Synonyms: (R,R)-(+)-N,N′-Bis(α-methylbenzyl)sulfamide; (R,R)-(+)-N,N′-双(α-甲基苄基)磺酰胺

Database IDs

• CAS Number: 91410-68-3
• MDL Number: MFCD00010233
• PubChem SID: 24856489; 162241591
• PubChem CID: 688088

CALCULATED PROPERTIES

• Acid pKa: 10.919688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.738143
• LogD (pH = 7.4): 2.7380283
• Log P: 2.7381444
• Molar Refractivity: 84.6978 cm^3
• Polarizability: 34.119156 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)
• Optical Rotation: [α]20/D +80°, c = 2 in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: [C6H5CH(CH3)NH]2SO2

DETAILS

Sigma Aldrich - 276081

Packaging
5 g in glass bottle