N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-tris(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 294962
• Molecular Formular: C29H38N2O2S
• Molecular Mass: 478.68922
• Monoisotopic Mass: 478.26539947
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N[C@H]([C@H](c1ccccc1)N)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)N[C@H]([C@H](c1ccccc1)N)c1ccccc1)C(C)C)C(C)C)C
• InChI: InChI=1S/C29H38N2O2S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)34(32,33)31-28(23-15-11-8-12-16-23)27(30)22-13-9-7-10-14-22/h7-21,27-28,31H,30H2,1-6H3/t27-,28-/m0/s1
• InChIKey: FWSBAKFIRHTBCY-NSOVKSMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-tris(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-triisopropylbenzenesulfonamide
• Synonyms: (S,S)-N-(2,4,6-Triisopropylbenzenesulfonyl)-1,2-diphenylethanediamine

Database IDs

• MDL Number: MFCD22988918
• PubChem SID: 180680493
• PubChem CID: 10696026

CALCULATED PROPERTIES

• Acid pKa: 9.618426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5344744
• LogD (pH = 7.4): 6.059211
• Log P: 6.9970894
• Molar Refractivity: 142.2004 cm^3
• Polarizability: 56.37393 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%