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

• ChemBase ID: 144220
• Molecular Formular: C29H26N2O2S
• Molecular Mass: 466.59394
• Monoisotopic Mass: 466.17149908
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@@H](c1cccc2c1cccc2)[C@H](c1cccc2c1cccc2)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]([C@H](c1cccc2c1cccc2)N)c1cccc2c1cccc2
• InChI: InChI=1S/C29H26N2O2S/c1-20-16-18-23(19-17-20)34(32,33)31-29(27-15-7-11-22-9-3-5-13-25(22)27)28(30)26-14-6-10-21-8-2-4-12-24(21)26/h2-19,28-29,31H,30H2,1H3/t28-,29-/m0/s1
• InChIKey: GYVYYRQMNGSCRR-VMPREFPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-amino-1,2-bis(naphthalen-1-yl)ethyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1S,2S)-2-amino-1,2-bis(naphthalen-1-yl)ethyl]-4-methylbenzenesulfonamide
• Synonyms: (1S,2S)-N-p-Tosyl-1,2-di(1-naphthyl)ethylenediamine

Database IDs

• CAS Number: 1293946-38-9
• MDL Number: MFCD18785648
• PubChem SID: 162238436
• PubChem CID: 71311046

CALCULATED PROPERTIES

• Acid pKa: 10.383963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2361827
• LogD (pH = 7.4): 4.6982336
• Log P: 5.910766
• Molar Refractivity: 137.5696 cm^3
• Polarizability: 56.92473 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 181-186 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C29H26N2O2S

DETAILS

Sigma Aldrich - 732206

Packaging
250 mg in glass bottle